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Database: PDB
Entry: 3CMF
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HEADER    OXIDOREDUCTASE                          21-MAR-08   3CMF              
TITLE     CRYSTAL STRUCTURE OF HUMAN LIVER 5BETA-REDUCTASE (AKR1D1)             
TITLE    2 IN COMPLEX WITH NADP AND CORTISONE. RESOLUTION 1.90 A.               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 3-OXO-5-BETA-STEROID 4-DEHYDROGENASE;                      
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: DELTA(4)-3-KETOSTEROID 5-BETA-REDUCTASE, ALDO-              
COMPND   5 KETO REDUCTASE FAMILY 1 MEMBER D1;                                   
COMPND   6 EC: 1.3.1.3;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: AKR1D1, SRD5B1;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28(A)                                   
KEYWDS    C-C DOUBLE BOND REDUCTION, CORTISONE, AKR1D1, STEROID, BILE           
KEYWDS   2 ACID CATABOLISM, CYTOPLASM, DISEASE MUTATION, LIPID                  
KEYWDS   3 METABOLISM, NADP, OXIDOREDUCTASE, STEROID METABOLISM                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.DI COSTANZO,J.DRURY,T.M.PENNING,D.W.CHRISTIANSON                    
REVDAT   3   24-FEB-09 3CMF    1       VERSN                                    
REVDAT   2   24-JUN-08 3CMF    1       JRNL                                     
REVDAT   1   08-APR-08 3CMF    0                                                
JRNL        AUTH   L.DI COSTANZO,J.E.DRURY,T.M.PENNING,                         
JRNL        AUTH 2 D.W.CHRISTIANSON                                             
JRNL        TITL   CRYSTAL STRUCTURE OF HUMAN LIVER                             
JRNL        TITL 2 {DELTA}4-3-KETOSTEROID 5{BETA}-REDUCTASE (AKR1D1)            
JRNL        TITL 3 AND IMPLICATIONS FOR SUBSTRATE BINDING AND                   
JRNL        TITL 4 CATALYSIS.                                                   
JRNL        REF    J.BIOL.CHEM.                  V. 283 16830 2008              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   18407998                                                     
JRNL        DOI    10.1074/JBC.M801778200                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 26.11                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 47376.920                      
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 88.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 49006                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.195                           
REMARK   3   FREE R VALUE                     : 0.223                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2451                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.02                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 72.40                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 6307                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2460                       
REMARK   3   BIN FREE R VALUE                    : 0.2790                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 321                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.016                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 5254                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 148                                     
REMARK   3   SOLVENT ATOMS            : 616                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 16.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.42000                                             
REMARK   3    B22 (A**2) : -1.08000                                             
REMARK   3    B33 (A**2) : 1.50000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.21                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.17                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.24                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.21                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.20                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.85                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.150 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.720 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.880 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.710 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 59.73                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER.PARAM                                    
REMARK   3  PARAMETER FILE  3  : NAP.PAR                                        
REMARK   3  PARAMETER FILE  4  : UNK.PAR                                        
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NAP.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : UNK.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3CMF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-APR-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB046952.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-JAN-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X6A                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : DOUBLE CRYSTAL CHANNEL CUT,        
REMARK 200                                   SI(111), 1M LONG RH COATED         
REMARK 200                                   TOROIDAL MIRROR FOR VERTICAL       
REMARK 200                                   AND HORIZONTAL FOCUSING            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 51994                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.7                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.11200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 84.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.50000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: 3BUR                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.94                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: ISOPROPANOL, PEG 4000, TRIS-HCL, PH      
REMARK 280  7.0, VAPOR DIFFUSION, TEMPERATURE 277K                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       24.85950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       63.92050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       54.59950            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       63.92050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.85950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       54.59950            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     MET B   -19                                                      
REMARK 465     GLY B   -18                                                      
REMARK 465     SER B   -17                                                      
REMARK 465     SER B   -16                                                      
REMARK 465     HIS B   -15                                                      
REMARK 465     HIS B   -14                                                      
REMARK 465     HIS B   -13                                                      
REMARK 465     HIS B   -12                                                      
REMARK 465     HIS B   -11                                                      
REMARK 465     HIS B   -10                                                      
REMARK 465     SER B    -9                                                      
REMARK 465     SER B    -8                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     LEU B    -6                                                      
REMARK 465     VAL B    -5                                                      
REMARK 465     PRO B    -4                                                      
REMARK 465     ARG B    -3                                                      
REMARK 465     GLY B    -2                                                      
REMARK 465     SER B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLU A  28      108.63    -47.81                                   
REMARK 500    ASP A 135     -177.25    -68.89                                   
REMARK 500    PHE A 200       78.87   -150.67                                   
REMARK 500    THR A 224      172.25     73.02                                   
REMARK 500    TRP A 230      -14.39   -146.75                                   
REMARK 500    HIS B   8       42.06   -145.26                                   
REMARK 500    GLU B  28      106.62    -46.19                                   
REMARK 500    THR B 224      174.08     73.30                                   
REMARK 500    TRP B 230       -9.85   -140.99                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAP B 943                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAP A 944                 
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PDN B 945                 
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PDN A 946                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3BUR   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN LIVER 5BETA-REDUCTASE (AKR1D1)            
REMARK 900 IN COMPLEX WITH NADP AND TESTOSTERONE                                
REMARK 900 RELATED ID: 3COT   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN IN COMPLEX WITH PROGESTERONE AND NADP                   
DBREF  3CMF A    1   326  UNP    P51857   AK1D1_HUMAN      1    326             
DBREF  3CMF B    1   326  UNP    P51857   AK1D1_HUMAN      1    326             
SEQADV 3CMF MET A  -19  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY A  -18  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER A  -17  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER A  -16  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -15  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -14  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -13  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -12  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -11  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A  -10  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER A   -9  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER A   -8  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY A   -7  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF LEU A   -6  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF VAL A   -5  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF PRO A   -4  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF ARG A   -3  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY A   -2  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER A   -1  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS A    0  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF MET B  -19  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY B  -18  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER B  -17  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER B  -16  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -15  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -14  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -13  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -12  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -11  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B  -10  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER B   -9  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER B   -8  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY B   -7  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF LEU B   -6  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF VAL B   -5  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF PRO B   -4  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF ARG B   -3  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF GLY B   -2  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF SER B   -1  UNP  P51857              EXPRESSION TAG                 
SEQADV 3CMF HIS B    0  UNP  P51857              EXPRESSION TAG                 
SEQRES   1 A  346  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  346  LEU VAL PRO ARG GLY SER HIS MET ASP LEU SER ALA ALA          
SEQRES   3 A  346  SER HIS ARG ILE PRO LEU SER ASP GLY ASN SER ILE PRO          
SEQRES   4 A  346  ILE ILE GLY LEU GLY THR TYR SER GLU PRO LYS SER THR          
SEQRES   5 A  346  PRO LYS GLY ALA CYS ALA THR SER VAL LYS VAL ALA ILE          
SEQRES   6 A  346  ASP THR GLY TYR ARG HIS ILE ASP GLY ALA TYR ILE TYR          
SEQRES   7 A  346  GLN ASN GLU HIS GLU VAL GLY GLU ALA ILE ARG GLU LYS          
SEQRES   8 A  346  ILE ALA GLU GLY LYS VAL ARG ARG GLU ASP ILE PHE TYR          
SEQRES   9 A  346  CYS GLY LYS LEU TRP ALA THR ASN HIS VAL PRO GLU MET          
SEQRES  10 A  346  VAL ARG PRO THR LEU GLU ARG THR LEU ARG VAL LEU GLN          
SEQRES  11 A  346  LEU ASP TYR VAL ASP LEU TYR ILE ILE GLU VAL PRO MET          
SEQRES  12 A  346  ALA PHE LYS PRO GLY ASP GLU ILE TYR PRO ARG ASP GLU          
SEQRES  13 A  346  ASN GLY LYS TRP LEU TYR HIS LYS SER ASN LEU CYS ALA          
SEQRES  14 A  346  THR TRP GLU ALA MET GLU ALA CYS LYS ASP ALA GLY LEU          
SEQRES  15 A  346  VAL LYS SER LEU GLY VAL SER ASN PHE ASN ARG ARG GLN          
SEQRES  16 A  346  LEU GLU LEU ILE LEU ASN LYS PRO GLY LEU LYS HIS LYS          
SEQRES  17 A  346  PRO VAL SER ASN GLN VAL GLU CYS HIS PRO TYR PHE THR          
SEQRES  18 A  346  GLN PRO LYS LEU LEU LYS PHE CYS GLN GLN HIS ASP ILE          
SEQRES  19 A  346  VAL ILE THR ALA TYR SER PRO LEU GLY THR SER ARG ASN          
SEQRES  20 A  346  PRO ILE TRP VAL ASN VAL SER SER PRO PRO LEU LEU LYS          
SEQRES  21 A  346  ASP ALA LEU LEU ASN SER LEU GLY LYS ARG TYR ASN LYS          
SEQRES  22 A  346  THR ALA ALA GLN ILE VAL LEU ARG PHE ASN ILE GLN ARG          
SEQRES  23 A  346  GLY VAL VAL VAL ILE PRO LYS SER PHE ASN LEU GLU ARG          
SEQRES  24 A  346  ILE LYS GLU ASN PHE GLN ILE PHE ASP PHE SER LEU THR          
SEQRES  25 A  346  GLU GLU GLU MET LYS ASP ILE GLU ALA LEU ASN LYS ASN          
SEQRES  26 A  346  VAL ARG PHE VAL GLU LEU LEU MET TRP ARG ASP HIS PRO          
SEQRES  27 A  346  GLU TYR PRO PHE HIS ASP GLU TYR                              
SEQRES   1 B  346  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 B  346  LEU VAL PRO ARG GLY SER HIS MET ASP LEU SER ALA ALA          
SEQRES   3 B  346  SER HIS ARG ILE PRO LEU SER ASP GLY ASN SER ILE PRO          
SEQRES   4 B  346  ILE ILE GLY LEU GLY THR TYR SER GLU PRO LYS SER THR          
SEQRES   5 B  346  PRO LYS GLY ALA CYS ALA THR SER VAL LYS VAL ALA ILE          
SEQRES   6 B  346  ASP THR GLY TYR ARG HIS ILE ASP GLY ALA TYR ILE TYR          
SEQRES   7 B  346  GLN ASN GLU HIS GLU VAL GLY GLU ALA ILE ARG GLU LYS          
SEQRES   8 B  346  ILE ALA GLU GLY LYS VAL ARG ARG GLU ASP ILE PHE TYR          
SEQRES   9 B  346  CYS GLY LYS LEU TRP ALA THR ASN HIS VAL PRO GLU MET          
SEQRES  10 B  346  VAL ARG PRO THR LEU GLU ARG THR LEU ARG VAL LEU GLN          
SEQRES  11 B  346  LEU ASP TYR VAL ASP LEU TYR ILE ILE GLU VAL PRO MET          
SEQRES  12 B  346  ALA PHE LYS PRO GLY ASP GLU ILE TYR PRO ARG ASP GLU          
SEQRES  13 B  346  ASN GLY LYS TRP LEU TYR HIS LYS SER ASN LEU CYS ALA          
SEQRES  14 B  346  THR TRP GLU ALA MET GLU ALA CYS LYS ASP ALA GLY LEU          
SEQRES  15 B  346  VAL LYS SER LEU GLY VAL SER ASN PHE ASN ARG ARG GLN          
SEQRES  16 B  346  LEU GLU LEU ILE LEU ASN LYS PRO GLY LEU LYS HIS LYS          
SEQRES  17 B  346  PRO VAL SER ASN GLN VAL GLU CYS HIS PRO TYR PHE THR          
SEQRES  18 B  346  GLN PRO LYS LEU LEU LYS PHE CYS GLN GLN HIS ASP ILE          
SEQRES  19 B  346  VAL ILE THR ALA TYR SER PRO LEU GLY THR SER ARG ASN          
SEQRES  20 B  346  PRO ILE TRP VAL ASN VAL SER SER PRO PRO LEU LEU LYS          
SEQRES  21 B  346  ASP ALA LEU LEU ASN SER LEU GLY LYS ARG TYR ASN LYS          
SEQRES  22 B  346  THR ALA ALA GLN ILE VAL LEU ARG PHE ASN ILE GLN ARG          
SEQRES  23 B  346  GLY VAL VAL VAL ILE PRO LYS SER PHE ASN LEU GLU ARG          
SEQRES  24 B  346  ILE LYS GLU ASN PHE GLN ILE PHE ASP PHE SER LEU THR          
SEQRES  25 B  346  GLU GLU GLU MET LYS ASP ILE GLU ALA LEU ASN LYS ASN          
SEQRES  26 B  346  VAL ARG PHE VAL GLU LEU LEU MET TRP ARG ASP HIS PRO          
SEQRES  27 B  346  GLU TYR PRO PHE HIS ASP GLU TYR                              
HET    NAP  A 944      48                                                       
HET    PDN  A 946      26                                                       
HET    NAP  B 943      48                                                       
HET    PDN  B 945      26                                                       
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE                 
HETNAM     PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE                   
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE                       
HETSYN     PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-             
HETSYN   2 PDN  TRIONE; 1-CORTISONE; DEHYDROCORTISONE                           
FORMUL   3  NAP    2(C21 H28 N7 O17 P3)                                         
FORMUL   4  PDN    2(C21 H26 O5)                                                
FORMUL   7  HOH   *616(H2 O)                                                    
HELIX    1   1 GLU A   28  THR A   32  5                                   5    
HELIX    2   2 GLY A   35  GLY A   48  1                                  14    
HELIX    3   3 ALA A   55  GLN A   59  5                                   5    
HELIX    4   4 ASN A   60  GLU A   74  1                                  15    
HELIX    5   5 ARG A   78  ILE A   82  5                                   5    
HELIX    6   6 TRP A   89  HIS A   93  5                                   5    
HELIX    7   7 VAL A   94  GLU A   96  5                                   3    
HELIX    8   8 MET A   97  GLN A  110  1                                  14    
HELIX    9   9 ASN A  146  ALA A  160  1                                  15    
HELIX   10  10 ASN A  172  ASN A  181  1                                  10    
HELIX   11  11 GLN A  202  HIS A  212  1                                  11    
HELIX   12  12 PRO A  237  LYS A  240  5                                   4    
HELIX   13  13 ASP A  241  ASN A  252  1                                  12    
HELIX   14  14 THR A  254  ARG A  266  1                                  13    
HELIX   15  15 ASN A  276  GLN A  285  1                                  10    
HELIX   16  16 THR A  292  ALA A  301  1                                  10    
HELIX   17  17 LEU A  311  ARG A  315  5                                   5    
HELIX   18  18 GLU B   28  THR B   32  5                                   5    
HELIX   19  19 GLY B   35  GLY B   48  1                                  14    
HELIX   20  20 ALA B   55  GLN B   59  5                                   5    
HELIX   21  21 ASN B   60  GLU B   74  1                                  15    
HELIX   22  22 ARG B   78  ILE B   82  5                                   5    
HELIX   23  23 TRP B   89  HIS B   93  5                                   5    
HELIX   24  24 VAL B   94  GLU B   96  5                                   3    
HELIX   25  25 MET B   97  GLN B  110  1                                  14    
HELIX   26  26 ASN B  146  ALA B  160  1                                  15    
HELIX   27  27 ASN B  172  ASN B  181  1                                  10    
HELIX   28  28 GLN B  202  HIS B  212  1                                  11    
HELIX   29  29 PRO B  237  LYS B  240  5                                   4    
HELIX   30  30 ASP B  241  LYS B  249  1                                   9    
HELIX   31  31 THR B  254  ARG B  266  1                                  13    
HELIX   32  32 ASN B  276  GLN B  285  1                                  10    
HELIX   33  33 THR B  292  ALA B  301  1                                  10    
HELIX   34  34 LEU B  311  ARG B  315  5                                   5    
SHEET    1   A 2 ARG A   9  PRO A  11  0                                        
SHEET    2   A 2 SER A  17  PRO A  19 -1  O  ILE A  18   N  ILE A  10           
SHEET    1   B 8 LEU A  23  GLY A  24  0                                        
SHEET    2   B 8 HIS A  51  ASP A  53  1  O  ASP A  53   N  LEU A  23           
SHEET    3   B 8 PHE A  83  LEU A  88  1  O  PHE A  83   N  ILE A  52           
SHEET    4   B 8 VAL A 114  ILE A 119  1  O  ILE A 118   N  LEU A  88           
SHEET    5   B 8 VAL A 163  SER A 169  1  O  SER A 165   N  TYR A 117           
SHEET    6   B 8 SER A 191  GLU A 195  1  O  SER A 191   N  VAL A 168           
SHEET    7   B 8 VAL A 215  TYR A 219  1  O  THR A 217   N  VAL A 194           
SHEET    8   B 8 VAL A 269  VAL A 270  1  O  VAL A 269   N  ALA A 218           
SHEET    1   C 2 ALA A 124  PHE A 125  0                                        
SHEET    2   C 2 TYR A 142  HIS A 143 -1  O  HIS A 143   N  ALA A 124           
SHEET    1   D 2 ARG B   9  PRO B  11  0                                        
SHEET    2   D 2 SER B  17  PRO B  19 -1  O  ILE B  18   N  ILE B  10           
SHEET    1   E 8 LEU B  23  GLY B  24  0                                        
SHEET    2   E 8 HIS B  51  ASP B  53  1  O  ASP B  53   N  LEU B  23           
SHEET    3   E 8 PHE B  83  LEU B  88  1  O  PHE B  83   N  ILE B  52           
SHEET    4   E 8 VAL B 114  ILE B 119  1  O  LEU B 116   N  GLY B  86           
SHEET    5   E 8 VAL B 163  SER B 169  1  O  SER B 165   N  TYR B 117           
SHEET    6   E 8 SER B 191  GLU B 195  1  O  SER B 191   N  VAL B 168           
SHEET    7   E 8 VAL B 215  TYR B 219  1  O  TYR B 219   N  VAL B 194           
SHEET    8   E 8 VAL B 269  VAL B 270  1  O  VAL B 269   N  ALA B 218           
SITE     1 AC1 25 GLY B  24  THR B  25  TYR B  26  ASP B  53                    
SITE     2 AC1 25 TYR B  58  SER B 169  ASN B 170  GLN B 193                    
SITE     3 AC1 25 TYR B 219  SER B 220  PRO B 221  LEU B 222                    
SITE     4 AC1 25 GLY B 223  THR B 224  SER B 225  LEU B 239                    
SITE     5 AC1 25 ALA B 256  ILE B 271  PRO B 272  LYS B 273                    
SITE     6 AC1 25 SER B 274  PHE B 275  ARG B 279  GLU B 282                    
SITE     7 AC1 25 ASN B 283                                                     
SITE     1 AC2 26 GLY A  24  THR A  25  TYR A  26  ASP A  53                    
SITE     2 AC2 26 TYR A  58  LYS A  87  SER A 169  ASN A 170                    
SITE     3 AC2 26 GLN A 193  TYR A 219  SER A 220  PRO A 221                    
SITE     4 AC2 26 LEU A 222  GLY A 223  THR A 224  SER A 225                    
SITE     5 AC2 26 LEU A 239  ALA A 256  ILE A 271  PRO A 272                    
SITE     6 AC2 26 LYS A 273  SER A 274  PHE A 275  ARG A 279                    
SITE     7 AC2 26 GLU A 282  ASN A 283                                          
SITE     1 AC3  8 TYR B  26  TYR B  58  GLU B 120  TYR B 132                    
SITE     2 AC3  8 TRP B 140  TRP B 230  LEU B 311  TRP B 314                    
SITE     1 AC4  7 TYR A  26  TYR A  58  GLU A 120  TYR A 132                    
SITE     2 AC4  7 TRP A 140  TRP A 230  TRP A 314                               
CRYST1   49.719  109.199  127.841  90.00  90.00  90.00 P 21 21 21    8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.020113 -0.000001 -0.000001        0.00000                         
SCALE2      0.000000  0.009158  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007822        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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