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Database: PDB
Entry: 3OQK
LinkDB: 3OQK
Original site: 3OQK 
HEADER    HYDROLASE                               03-SEP-10   3OQK              
TITLE     CRYSTAL STRUCTURE ANALYSIS OF RENIN-INDOLE-PIPERAZIN INHIBITOR        
TITLE    2 COMPLEXES                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RENIN;                                                     
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 67-406;                                       
COMPND   5 SYNONYM: ANGIOTENSINOGENASE;                                         
COMPND   6 EC: 3.4.23.15;                                                       
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: REN;                                                           
SOURCE   6 EXPRESSION_SYSTEM: HOMO SAPIENS;                                     
SOURCE   7 EXPRESSION_SYSTEM_COMMON: HUMAN;                                     
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 9606;                                       
SOURCE   9 EXPRESSION_SYSTEM_CELL_LINE: HUMAN EMBRYONIC KIDNEY CELL (CRL-1573)  
KEYWDS    RENIN HUMAN, ASPARTYL PROTEASE, RENIN INHIBITION, HYPERTENSION,       
KEYWDS   2 HYDROLASE                                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.BOCSKEI                                                             
REVDAT   3   29-JUL-20 3OQK    1       COMPND REMARK HETNAM LINK                
REVDAT   3 2                   1       SITE                                     
REVDAT   2   08-NOV-17 3OQK    1       REMARK                                   
REVDAT   1   27-OCT-10 3OQK    0                                                
JRNL        AUTH   B.SCHEIPER,H.MATTER,H.STEINHAGEN,U.STILZ,Z.BOCSKEI,V.FLEURY, 
JRNL        AUTH 2 G.MCCORT                                                     
JRNL        TITL   DISCOVERY AND OPTIMIZATION OF A NEW CLASS OF POTENT AND      
JRNL        TITL 2 NON-CHIRAL INDOLE-3-CARBOXAMIDE-BASED RENIN INHIBITORS.      
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  20  6268 2010              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   20850300                                                     
JRNL        DOI    10.1016/J.BMCL.2010.08.092                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT                                           
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK,              
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 49.99                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 21100                          
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 + TEST SET)  : 0.224                          
REMARK   3   R VALUE            (WORKING SET)  : 0.222                          
REMARK   3   FREE R VALUE                      : 0.253                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.120                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1081                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 11                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.90                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 3.04                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.80                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2759                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2349                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2611                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2331                   
REMARK   3   BIN FREE R VALUE                        : 0.2658                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.36                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 148                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 5196                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 94                                      
REMARK   3   SOLVENT ATOMS            : 144                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 78.66                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
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) : 0.390               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.914                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.895                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 5425   ; 2.000  ; NULL                
REMARK   3    BOND ANGLES               : 7367   ; 2.000  ; NULL                
REMARK   3    TORSION ANGLES            : 1798   ; 2.000  ; NULL                
REMARK   3    TRIGONAL CARBON PLANES    : 118    ; 2.000  ; NULL                
REMARK   3    GENERAL PLANES            : 798    ; 5.000  ; NULL                
REMARK   3    ISOTROPIC THERMAL FACTORS : 5425   ; 20.000 ; NULL                
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 716    ; 5.000  ; NULL                
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 6165   ; 4.000  ; NULL                
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.009                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.14                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 4.35                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.85                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: POSITION OF WATER MOLECULES WERE TAKEN    
REMARK   3  FROM A HIGHER RESOLUTION STRUCTURE (2.05 A). WATERS WERE REFINED    
REMARK   3  AND RETAINED ONLY IF THE ISOTROPIC DISPLACEMENT PARAMETER           
REMARK   3  REMAINED BELOW 80 A**2                                              
REMARK   4                                                                      
REMARK   4 3OQK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-SEP-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000061448.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-FEB-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : OSMIC BLUEMIRRORS                  
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21155                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.900                              
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     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : 0.06300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.69700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 61.42                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.19                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.05M CITRATE PH=4.5, 10-12% PEG3350,    
REMARK 280  0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP,          
REMARK 280  HANGING DROP, TEMPERATURE 298K, PH 4.5                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 3                           
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       5555   Z,X,Y                                                   
REMARK 290       6555   Z+1/2,-X+1/2,-Y                                         
REMARK 290       7555   -Z+1/2,-X,Y+1/2                                         
REMARK 290       8555   -Z,X+1/2,-Y+1/2                                         
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z+1/2,-X+1/2                                         
REMARK 290      11555   Y+1/2,-Z+1/2,-X                                         
REMARK 290      12555   -Y+1/2,-Z,X+1/2                                         
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       70.69350            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       70.69350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       70.69350            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       70.69350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       70.69350            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       70.69350            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000       70.69350            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000       70.69350            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000       70.69350            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000       70.69350            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000       70.69350            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000       70.69350            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000       70.69350            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000       70.69350            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000       70.69350            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000       70.69350            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000       70.69350            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000       70.69350            
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 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 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     LEU A    -5                                                      
REMARK 465     THR A    -4                                                      
REMARK 465     LEU A    -3                                                      
REMARK 465     LEU B    -5                                                      
REMARK 465     THR B    -4                                                      
REMARK 465     LEU B    -3                                                      
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    ASN A  67      -65.09   -138.60                                   
REMARK 500    ASP A 149       49.99    -84.27                                   
REMARK 500    GLU A 160      -94.29    -78.99                                   
REMARK 500    LEU A 161      109.83     85.02                                   
REMARK 500    ASP A 208       10.71     85.23                                   
REMARK 500    ARG A 240     -169.30   -121.57                                   
REMARK 500    ALA A 285       37.37    -87.91                                   
REMARK 500    ASN B  67      -64.06   -138.72                                   
REMARK 500    ASP B 149       47.97    -79.52                                   
REMARK 500    ASP B 158       89.82     38.01                                   
REMARK 500    ASP B 208        9.49     87.71                                   
REMARK 500    ARG B 240      -70.75    -69.74                                   
REMARK 500    LEU B 242      -52.13   -134.88                                   
REMARK 500    ALA B 285       39.82    -87.90                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3OOT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3OQF   RELATED DB: PDB                                   
DBREF  3OQK A   -5   326  UNP    P00797   RENI_HUMAN      67    406             
DBREF  3OQK B   -5   326  UNP    P00797   RENI_HUMAN      67    406             
SEQRES   1 A  340  LEU THR LEU GLY ASN THR THR SER SER VAL ILE LEU THR          
SEQRES   2 A  340  ASN TYR MET ASP THR GLN TYR TYR GLY GLU ILE GLY ILE          
SEQRES   3 A  340  GLY THR PRO PRO GLN THR PHE LYS VAL VAL PHE ASP THR          
SEQRES   4 A  340  GLY SER SER ASN VAL TRP VAL PRO SER SER LYS CYS SER          
SEQRES   5 A  340  ARG LEU TYR THR ALA CYS VAL TYR HIS LYS LEU PHE ASP          
SEQRES   6 A  340  ALA SER ASP SER SER SER TYR LYS HIS ASN GLY THR GLU          
SEQRES   7 A  340  LEU THR LEU ARG TYR SER THR GLY THR VAL SER GLY PHE          
SEQRES   8 A  340  LEU SER GLN ASP ILE ILE THR VAL GLY GLY ILE THR VAL          
SEQRES   9 A  340  THR GLN MET PHE GLY GLU VAL THR GLU MET PRO ALA LEU          
SEQRES  10 A  340  PRO PHE MET LEU ALA GLU PHE ASP GLY VAL VAL GLY MET          
SEQRES  11 A  340  GLY PHE ILE GLU GLN ALA ILE GLY ARG VAL THR PRO ILE          
SEQRES  12 A  340  PHE ASP ASN ILE ILE SER GLN GLY VAL LEU LYS GLU ASP          
SEQRES  13 A  340  VAL PHE SER PHE TYR TYR ASN ARG ASP SER GLU ASN SER          
SEQRES  14 A  340  GLN SER LEU GLY GLY GLN ILE VAL LEU GLY GLY SER ASP          
SEQRES  15 A  340  PRO GLN HIS TYR GLU GLY ASN PHE HIS TYR ILE ASN LEU          
SEQRES  16 A  340  ILE LYS THR GLY VAL TRP GLN ILE GLN MET LYS GLY VAL          
SEQRES  17 A  340  SER VAL GLY SER SER THR LEU LEU CYS GLU ASP GLY CYS          
SEQRES  18 A  340  LEU ALA LEU VAL ASP THR GLY ALA SER TYR ILE SER GLY          
SEQRES  19 A  340  SER THR SER SER ILE GLU LYS LEU MET GLU ALA LEU GLY          
SEQRES  20 A  340  ALA LYS LYS ARG LEU PHE ASP TYR VAL VAL LYS CYS ASN          
SEQRES  21 A  340  GLU GLY PRO THR LEU PRO ASP ILE SER PHE HIS LEU GLY          
SEQRES  22 A  340  GLY LYS GLU TYR THR LEU THR SER ALA ASP TYR VAL PHE          
SEQRES  23 A  340  GLN GLU SER TYR SER SER LYS LYS LEU CYS THR LEU ALA          
SEQRES  24 A  340  ILE HIS ALA MET ASP ILE PRO PRO PRO THR GLY PRO THR          
SEQRES  25 A  340  TRP ALA LEU GLY ALA THR PHE ILE ARG LYS PHE TYR THR          
SEQRES  26 A  340  GLU PHE ASP ARG ARG ASN ASN ARG ILE GLY PHE ALA LEU          
SEQRES  27 A  340  ALA ARG                                                      
SEQRES   1 B  340  LEU THR LEU GLY ASN THR THR SER SER VAL ILE LEU THR          
SEQRES   2 B  340  ASN TYR MET ASP THR GLN TYR TYR GLY GLU ILE GLY ILE          
SEQRES   3 B  340  GLY THR PRO PRO GLN THR PHE LYS VAL VAL PHE ASP THR          
SEQRES   4 B  340  GLY SER SER ASN VAL TRP VAL PRO SER SER LYS CYS SER          
SEQRES   5 B  340  ARG LEU TYR THR ALA CYS VAL TYR HIS LYS LEU PHE ASP          
SEQRES   6 B  340  ALA SER ASP SER SER SER TYR LYS HIS ASN GLY THR GLU          
SEQRES   7 B  340  LEU THR LEU ARG TYR SER THR GLY THR VAL SER GLY PHE          
SEQRES   8 B  340  LEU SER GLN ASP ILE ILE THR VAL GLY GLY ILE THR VAL          
SEQRES   9 B  340  THR GLN MET PHE GLY GLU VAL THR GLU MET PRO ALA LEU          
SEQRES  10 B  340  PRO PHE MET LEU ALA GLU PHE ASP GLY VAL VAL GLY MET          
SEQRES  11 B  340  GLY PHE ILE GLU GLN ALA ILE GLY ARG VAL THR PRO ILE          
SEQRES  12 B  340  PHE ASP ASN ILE ILE SER GLN GLY VAL LEU LYS GLU ASP          
SEQRES  13 B  340  VAL PHE SER PHE TYR TYR ASN ARG ASP SER GLU ASN SER          
SEQRES  14 B  340  GLN SER LEU GLY GLY GLN ILE VAL LEU GLY GLY SER ASP          
SEQRES  15 B  340  PRO GLN HIS TYR GLU GLY ASN PHE HIS TYR ILE ASN LEU          
SEQRES  16 B  340  ILE LYS THR GLY VAL TRP GLN ILE GLN MET LYS GLY VAL          
SEQRES  17 B  340  SER VAL GLY SER SER THR LEU LEU CYS GLU ASP GLY CYS          
SEQRES  18 B  340  LEU ALA LEU VAL ASP THR GLY ALA SER TYR ILE SER GLY          
SEQRES  19 B  340  SER THR SER SER ILE GLU LYS LEU MET GLU ALA LEU GLY          
SEQRES  20 B  340  ALA LYS LYS ARG LEU PHE ASP TYR VAL VAL LYS CYS ASN          
SEQRES  21 B  340  GLU GLY PRO THR LEU PRO ASP ILE SER PHE HIS LEU GLY          
SEQRES  22 B  340  GLY LYS GLU TYR THR LEU THR SER ALA ASP TYR VAL PHE          
SEQRES  23 B  340  GLN GLU SER TYR SER SER LYS LYS LEU CYS THR LEU ALA          
SEQRES  24 B  340  ILE HIS ALA MET ASP ILE PRO PRO PRO THR GLY PRO THR          
SEQRES  25 B  340  TRP ALA LEU GLY ALA THR PHE ILE ARG LYS PHE TYR THR          
SEQRES  26 B  340  GLU PHE ASP ARG ARG ASN ASN ARG ILE GLY PHE ALA LEU          
SEQRES  27 B  340  ALA ARG                                                      
MODRES 3OQK ASN B   67  ASN  GLYCOSYLATION SITE                                 
MODRES 3OQK ASN A   67  ASN  GLYCOSYLATION SITE                                 
HET    NAG  A 367      14                                                       
HET    S52  A 327      30                                                       
HET    NAG  B 367      14                                                       
HET    S52  B 327      30                                                       
HET    GOL  B 328       6                                                       
HETNAM     NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE                         
HETNAM     S52 2-PHENOXY-1-PHENYL-3-(PIPERAZIN-1-YLCARBONYL)-1H-INDOLE          
HETNAM     GOL GLYCEROL                                                         
HETSYN     S52 (2-PHENOXY-1-PHENYL-1H-INDOL-3-YL)-PIPERAZIN-1-YL-               
HETSYN   2 S52  METHANONE                                                       
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  NAG    2(C8 H15 N O6)                                               
FORMUL   4  S52    2(C25 H23 N3 O2)                                             
FORMUL   7  GOL    C3 H8 O3                                                     
FORMUL   8  HOH   *144(H2 O)                                                    
HELIX    1   1 TYR A   47  HIS A   53  1                                   7    
HELIX    2   2 ASP A   57  SER A   61  5                                   5    
HELIX    3   3 PRO A  108  MET A  113  1                                   6    
HELIX    4   4 PHE A  125  VAL A  133  5                                   9    
HELIX    5   5 PRO A  135  GLN A  143  1                                   9    
HELIX    6   6 ASP A  171  GLN A  173  5                                   3    
HELIX    7   7 SER A  224  GLY A  236  1                                  13    
HELIX    8   8 ASN A  250  LEU A  255  5                                   6    
HELIX    9   9 THR A  270  VAL A  275  1                                   6    
HELIX   10  10 GLY A  302  LYS A  308  1                                   7    
HELIX   11  11 TYR B   47  HIS B   53  1                                   7    
HELIX   12  12 ASP B   57  SER B   61  5                                   5    
HELIX   13  13 PRO B  108  MET B  113  1                                   6    
HELIX   14  14 PHE B  125  VAL B  133  5                                   9    
HELIX   15  15 PRO B  135  GLN B  143  1                                   9    
HELIX   16  16 ASP B  171  GLN B  173  5                                   3    
HELIX   17  17 SER B  224  GLY B  236  1                                  13    
HELIX   18  18 ASN B  250  LEU B  255  5                                   6    
HELIX   19  19 THR B  270  VAL B  275  1                                   6    
HELIX   20  20 GLY B  302  LYS B  308  1                                   7    
SHEET    1   A 9 LYS A  65  ARG A  74  0                                        
SHEET    2   A 9 THR A  79  VAL A  91 -1  O  VAL A  80   N  LEU A  73           
SHEET    3   A 9 GLN A  13  ILE A  20 -1  N  GLY A  19   O  THR A  90           
SHEET    4   A 9 SER A   2  TYR A   9 -1  N  TYR A   9   O  GLN A  13           
SHEET    5   A 9 GLY A 163  LEU A 167 -1  O  LEU A 167   N  SER A   2           
SHEET    6   A 9 VAL A 150  TYR A 155 -1  N  TYR A 154   O  GLN A 164           
SHEET    7   A 9 PHE A 309  ASP A 314 -1  O  PHE A 313   N  PHE A 151           
SHEET    8   A 9 ARG A 319  ALA A 325 -1  O  GLY A 321   N  GLU A 312           
SHEET    9   A 9 TYR A 175  ASN A 183 -1  N  ILE A 182   O  ILE A 320           
SHEET    1   B13 LYS A  65  ARG A  74  0                                        
SHEET    2   B13 THR A  79  VAL A  91 -1  O  VAL A  80   N  LEU A  73           
SHEET    3   B13 ILE A  94  GLU A 106 -1  O  VAL A  96   N  ILE A  89           
SHEET    4   B13 VAL A  38  PRO A  41  1  N  VAL A  38   O  GLY A 102           
SHEET    5   B13 GLY A 119  GLY A 122 -1  O  VAL A 120   N  TRP A  39           
SHEET    6   B13 GLN A  25  ASP A  32  1  N  VAL A  30   O  VAL A 121           
SHEET    7   B13 GLN A  13  ILE A  20 -1  N  GLY A  16   O  VAL A  29           
SHEET    8   B13 SER A   2  TYR A   9 -1  N  TYR A   9   O  GLN A  13           
SHEET    9   B13 GLY A 163  LEU A 167 -1  O  LEU A 167   N  SER A   2           
SHEET   10   B13 VAL A 150  TYR A 155 -1  N  TYR A 154   O  GLN A 164           
SHEET   11   B13 PHE A 309  ASP A 314 -1  O  PHE A 313   N  PHE A 151           
SHEET   12   B13 ARG A 319  ALA A 325 -1  O  GLY A 321   N  GLU A 312           
SHEET   13   B13 TYR A 175  ASN A 183 -1  N  ILE A 182   O  ILE A 320           
SHEET    1   C 4 SER A 202  LEU A 205  0                                        
SHEET    2   C 4 GLN A 191  VAL A 199 -1  N  VAL A 197   O  LEU A 205           
SHEET    3   C 4 ILE A 258  LEU A 262 -1  O  HIS A 261   N  LYS A 195           
SHEET    4   C 4 LYS A 265  LEU A 269 -1  O  TYR A 267   N  PHE A 260           
SHEET    1   D 6 SER A 202  LEU A 205  0                                        
SHEET    2   D 6 GLN A 191  VAL A 199 -1  N  VAL A 197   O  LEU A 205           
SHEET    3   D 6 CYS A 210  VAL A 214 -1  O  CYS A 210   N  MET A 194           
SHEET    4   D 6 TRP A 299  LEU A 301  1  O  LEU A 301   N  LEU A 213           
SHEET    5   D 6 ILE A 221  GLY A 223 -1  N  SER A 222   O  ALA A 300           
SHEET    6   D 6 ILE A 286  ALA A 288  1  O  HIS A 287   N  ILE A 221           
SHEET    1   E 3 LYS A 238  LYS A 239  0                                        
SHEET    2   E 3 TYR A 245  LYS A 248 -1  O  VAL A 246   N  LYS A 238           
SHEET    3   E 3 LEU A 281  THR A 283 -1  O  CYS A 282   N  VAL A 247           
SHEET    1   F 9 LYS B  65  ARG B  74  0                                        
SHEET    2   F 9 THR B  79  VAL B  91 -1  O  GLY B  82   N  LEU B  71           
SHEET    3   F 9 GLN B  13  ILE B  20 -1  N  GLY B  19   O  THR B  90           
SHEET    4   F 9 SER B   2  TYR B   9 -1  N  TYR B   9   O  GLN B  13           
SHEET    5   F 9 GLY B 163  LEU B 167 -1  O  LEU B 167   N  SER B   2           
SHEET    6   F 9 VAL B 150  TYR B 155 -1  N  TYR B 154   O  GLN B 164           
SHEET    7   F 9 PHE B 309  ASP B 314 -1  O  PHE B 313   N  PHE B 151           
SHEET    8   F 9 ARG B 319  ALA B 325 -1  O  GLY B 321   N  GLU B 312           
SHEET    9   F 9 TYR B 175  ASN B 183 -1  N  ILE B 182   O  ILE B 320           
SHEET    1   G13 LYS B  65  ARG B  74  0                                        
SHEET    2   G13 THR B  79  VAL B  91 -1  O  GLY B  82   N  LEU B  71           
SHEET    3   G13 ILE B  94  GLU B 106 -1  O  GLU B 103   N  PHE B  83           
SHEET    4   G13 VAL B  38  PRO B  41  1  N  VAL B  38   O  GLY B 102           
SHEET    5   G13 GLY B 119  GLY B 122 -1  O  VAL B 120   N  TRP B  39           
SHEET    6   G13 GLN B  25  ASP B  32  1  N  VAL B  30   O  VAL B 121           
SHEET    7   G13 GLN B  13  ILE B  20 -1  N  GLY B  16   O  VAL B  29           
SHEET    8   G13 SER B   2  TYR B   9 -1  N  TYR B   9   O  GLN B  13           
SHEET    9   G13 GLY B 163  LEU B 167 -1  O  LEU B 167   N  SER B   2           
SHEET   10   G13 VAL B 150  TYR B 155 -1  N  TYR B 154   O  GLN B 164           
SHEET   11   G13 PHE B 309  ASP B 314 -1  O  PHE B 313   N  PHE B 151           
SHEET   12   G13 ARG B 319  ALA B 325 -1  O  GLY B 321   N  GLU B 312           
SHEET   13   G13 TYR B 175  ASN B 183 -1  N  ILE B 182   O  ILE B 320           
SHEET    1   H 5 GLN B 191  MET B 194  0                                        
SHEET    2   H 5 CYS B 210  VAL B 214 -1  O  CYS B 210   N  MET B 194           
SHEET    3   H 5 TRP B 299  LEU B 301  1  O  LEU B 301   N  LEU B 213           
SHEET    4   H 5 ILE B 221  GLY B 223 -1  N  SER B 222   O  ALA B 300           
SHEET    5   H 5 ILE B 286  ALA B 288  1  O  HIS B 287   N  ILE B 221           
SHEET    1   I 4 SER B 202  LEU B 205  0                                        
SHEET    2   I 4 VAL B 197  VAL B 199 -1  N  VAL B 197   O  LEU B 205           
SHEET    3   I 4 ILE B 258  LEU B 262 -1  O  SER B 259   N  SER B 198           
SHEET    4   I 4 LYS B 265  LEU B 269 -1  O  TYR B 267   N  PHE B 260           
SHEET    1   J 3 LYS B 238  LYS B 239  0                                        
SHEET    2   J 3 TYR B 245  LYS B 248 -1  O  VAL B 246   N  LYS B 238           
SHEET    3   J 3 LEU B 281  THR B 283 -1  O  CYS B 282   N  VAL B 247           
SSBOND   1 CYS A   45    CYS A   50                          1555   1555  2.02  
SSBOND   2 CYS A  206    CYS A  210                          1555   1555  2.03  
SSBOND   3 CYS A  249    CYS A  282                          1555   1555  2.04  
SSBOND   4 CYS B   45    CYS B   50                          1555   1555  2.01  
SSBOND   5 CYS B  206    CYS B  210                          1555   1555  2.03  
SSBOND   6 CYS B  249    CYS B  282                          1555   1555  2.03  
LINK         ND2 ASN A  67                 C1  NAG A 367     1555   1555  1.47  
LINK         ND2 ASN B  67                 C1  NAG B 367     1555   1555  1.47  
CISPEP   1 THR A   22    PRO A   23          0        -3.04                     
CISPEP   2 LEU A  110    PRO A  111          0         6.97                     
CISPEP   3 PRO A  293    PRO A  294          0         3.11                     
CISPEP   4 GLY A  296    PRO A  297          0        -2.83                     
CISPEP   5 THR B   22    PRO B   23          0        -2.04                     
CISPEP   6 LEU B  110    PRO B  111          0         4.60                     
CISPEP   7 PRO B  293    PRO B  294          0         2.80                     
CISPEP   8 GLY B  296    PRO B  297          0        -1.04                     
CRYST1  141.387  141.387  141.387  90.00  90.00  90.00 P 21 3       24          
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      0.007073  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007073  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007073        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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