GenomeNet

Database: PDB
Entry: 2LU5
LinkDB: 2LU5
Original site: 2LU5 
HEADER    OXIDOREDUCTASE                          08-JUN-12   2LU5              
TITLE     STRUCTURE AND CHEMICAL SHIFTS OF CU(I),ZN(II) SUPEROXIDE DISMUTASE BY 
TITLE    2 SOLID-STATE NMR                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN];                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SUPEROXIDE DISMUTASE 1, HSOD1;                              
COMPND   5 EC: 1.15.1.1;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: SOD1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PPHSOD1LAC1                                
KEYWDS    METALLOPROTEIN, MICROCRYSTALLINE, PARAMAGNETIC, OXIDOREDUCTASE        
EXPDTA    SOLID-STATE NMR                                                       
NUMMDL    19                                                                    
AUTHOR    M.J.KNIGHT,A.J.PELL,I.BERTINI,I.C.FELLI,L.GONNELLI,R.PIERATTELLI,     
AUTHOR   2 T.HERRMANN,L.EMSLEY,G.PINTACUDA                                      
REVDAT   2   25-JUL-12 2LU5    1       JRNL                                     
REVDAT   1   27-JUN-12 2LU5    0                                                
JRNL        AUTH   M.J.KNIGHT,A.J.PELL,I.BERTINI,I.C.FELLI,L.GONNELLI,          
JRNL        AUTH 2 R.PIERATTELLI,T.HERRMANN,L.EMSLEY,G.PINTACUDA                
JRNL        TITL   STRUCTURE AND BACKBONE DYNAMICS OF A MICROCRYSTALLINE        
JRNL        TITL 2 METALLOPROTEIN BY SOLID-STATE NMR.                           
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 109 11095 2012              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   22723345                                                     
JRNL        DOI    10.1073/PNAS.1204515109                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: RECOORD script                            
REMARK   4                                                                      
REMARK   4 2LU5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB102836.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 286                                
REMARK 210  PH                             : 5                                  
REMARK 210  IONIC STRENGTH                 : 0.02                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 3.5 MG [U-13C; U-15N; U-2H]        
REMARK 210                                   SUPEROXIDE DISMUTASE C6A/C111S     
REMARK 210                                   THERMOSTABLE MUTANT, 20 MM SODIUM  
REMARK 210                                   CITRATE, 20% W/V POLYETHYLENE      
REMARK 210                                   GLYCOL 6000, 100% H2O              
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D CP-HSQC; 2D R1_15N; 2D R1_      
REMARK 210                                   13C; 2D (H)NHH_RFDR; 3D (H)CONH;   
REMARK 210                                   2D NCA                             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 850 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CYANA, UNIO 2.5.0                  
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 80                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 19                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: 60 KHZ MAS WAS USED FOR ALL EXPERIMENTS                      
REMARK 217                                                                      
REMARK 217 SOLID STATE NMR STUDY                                                
REMARK 217 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLID              
REMARK 217 STATE NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT           
REMARK 217 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 217 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE1  GLU A    40     HZ1  LYS A   122              1.57            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500  1 GLY A 150   N     GLY A 150   CA     -0.091                       
REMARK 500  4 GLY A 108   N     GLY A 108   CA     -0.096                       
REMARK 500 10 GLY A 150   N     GLY A 150   CA     -0.091                       
REMARK 500 12 GLY A 150   N     GLY A 150   CA     -0.096                       
REMARK 500 16 GLY A 150   CA    GLY A 150   C      -0.099                       
REMARK 500 17 VAL A 118   C     VAL A 118   O       0.121                       
REMARK 500 18 PHE A  45   C     PHE A  45   O       0.123                       
REMARK 500 18 VAL A 118   C     VAL A 118   O       0.151                       
REMARK 500 18 GLY A 138   C     GLY A 138   O       0.158                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500  1 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.1 DEGREES          
REMARK 500  1 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.2 DEGREES          
REMARK 500  1 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   7.0 DEGREES          
REMARK 500  2 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.6 DEGREES          
REMARK 500  2 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.3 DEGREES          
REMARK 500  2 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   7.0 DEGREES          
REMARK 500  3 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -14.1 DEGREES          
REMARK 500  3 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   8.2 DEGREES          
REMARK 500  4 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -12.8 DEGREES          
REMARK 500  4 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.4 DEGREES          
REMARK 500  4 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   6.5 DEGREES          
REMARK 500  5 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.9 DEGREES          
REMARK 500  5 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   8.1 DEGREES          
REMARK 500  5 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500  6 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.5 DEGREES          
REMARK 500  6 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   5.7 DEGREES          
REMARK 500  6 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   7.7 DEGREES          
REMARK 500  7 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.2 DEGREES          
REMARK 500  7 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.4 DEGREES          
REMARK 500  7 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   6.4 DEGREES          
REMARK 500  8 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.1 DEGREES          
REMARK 500  8 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.1 DEGREES          
REMARK 500  8 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   6.3 DEGREES          
REMARK 500  9 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -12.9 DEGREES          
REMARK 500  9 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   8.7 DEGREES          
REMARK 500 11 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.7 DEGREES          
REMARK 500 11 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   8.0 DEGREES          
REMARK 500 11 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500 12 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -14.4 DEGREES          
REMARK 500 12 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   9.6 DEGREES          
REMARK 500 13 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -15.3 DEGREES          
REMARK 500 13 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   9.5 DEGREES          
REMARK 500 14 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -12.9 DEGREES          
REMARK 500 14 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   7.3 DEGREES          
REMARK 500 14 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500 15 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -12.3 DEGREES          
REMARK 500 15 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500 16 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -14.0 DEGREES          
REMARK 500 16 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   5.8 DEGREES          
REMARK 500 16 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   7.9 DEGREES          
REMARK 500 17 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -13.5 DEGREES          
REMARK 500 17 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   6.2 DEGREES          
REMARK 500 17 ASP A 124   CB  -  CG  -  OD2 ANGL. DEV. =   6.4 DEGREES          
REMARK 500 19 ASP A 124   OD1 -  CG  -  OD2 ANGL. DEV. = -12.9 DEGREES          
REMARK 500 19 ASP A 124   CB  -  CG  -  OD1 ANGL. DEV. =   8.3 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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  1 ASN A  26      115.21     75.60                                   
REMARK 500  1 LEU A  42      140.08    172.40                                   
REMARK 500  1 HIS A  48       94.31   -162.05                                   
REMARK 500  1 ASP A  52      -77.84   -140.80                                   
REMARK 500  1 PRO A  62       53.31    -95.88                                   
REMARK 500  1 SER A  68      -84.34    -54.63                                   
REMARK 500  1 LYS A  70      -41.23     75.19                                   
REMARK 500  1 ASP A  76      159.93     70.35                                   
REMARK 500  1 GLU A  77      -24.99   -148.47                                   
REMARK 500  1 GLU A  78      -64.02   -138.67                                   
REMARK 500  1 ARG A  79       62.60   -173.72                                   
REMARK 500  1 HIS A  80       96.45    -42.16                                   
REMARK 500  1 VAL A 103      -64.51   -109.32                                   
REMARK 500  1 SER A 105       88.49    -68.99                                   
REMARK 500  1 SER A 111      178.89    177.11                                   
REMARK 500  1 GLU A 121       87.07    -69.04                                   
REMARK 500  1 ASP A 124       70.31   -106.51                                   
REMARK 500  1 LEU A 126      -68.92    -90.48                                   
REMARK 500  1 ASN A 139      140.31    -32.84                                   
REMARK 500  1 ALA A 145       96.88   -171.80                                   
REMARK 500  2 SER A  25      -70.99    -81.25                                   
REMARK 500  2 ASN A  26      161.26    168.21                                   
REMARK 500  2 LEU A  42      -86.33   -124.44                                   
REMARK 500  2 PHE A  45       96.54   -165.80                                   
REMARK 500  2 PHE A  50       64.01     77.95                                   
REMARK 500  2 ASP A  52      -71.60   -176.97                                   
REMARK 500  2 LYS A  70       29.73   -140.54                                   
REMARK 500  2 HIS A  71      -93.08   -143.97                                   
REMARK 500  2 ASP A  76     -163.45   -110.38                                   
REMARK 500  2 GLU A  77       41.57   -171.18                                   
REMARK 500  2 ARG A  79     -165.10    161.84                                   
REMARK 500  2 HIS A  80      -34.92   -141.07                                   
REMARK 500  2 ASP A  90     -158.24   -128.00                                   
REMARK 500  2 LYS A  91        5.85    -68.25                                   
REMARK 500  2 SER A 107       87.15   -171.62                                   
REMARK 500  2 SER A 111      -70.35     59.70                                   
REMARK 500  2 GLU A 121       87.81    -69.62                                   
REMARK 500  2 ASN A 139      105.80    -51.58                                   
REMARK 500  3 ASN A  26       97.34     64.73                                   
REMARK 500  3 LEU A  42      -85.60   -119.38                                   
REMARK 500  3 PHE A  45       95.22    -68.45                                   
REMARK 500  3 PHE A  50      103.47     47.18                                   
REMARK 500  3 ASP A  52     -161.17   -111.09                                   
REMARK 500  3 HIS A  71      -45.15   -151.70                                   
REMARK 500  3 ASP A  76      -86.20   -148.63                                   
REMARK 500  3 GLU A  78      -60.85   -150.52                                   
REMARK 500  3 ARG A  79       -7.37     60.45                                   
REMARK 500  3 VAL A  81       53.42     38.26                                   
REMARK 500  3 ASP A  90     -159.74   -113.34                                   
REMARK 500  3 LYS A  91       -8.08    -57.82                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     372 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 HIS A   80     VAL A   81          4      -147.38                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  2 ARG A  69         0.08    SIDE CHAIN                              
REMARK 500  2 ARG A 115         0.07    SIDE CHAIN                              
REMARK 500 10 ARG A 115         0.14    SIDE CHAIN                              
REMARK 500 17 ARG A  79         0.09    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500 13 PHE A  45        -10.15                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500  4 HIS A  63        24.8      L          L   OUTSIDE RANGE           
REMARK 500  9 ARG A  79        23.6      L          L   OUTSIDE RANGE           
REMARK 500  9 HIS A  80        24.0      L          L   OUTSIDE RANGE           
REMARK 500 10 LYS A  70        24.4      L          L   OUTSIDE RANGE           
REMARK 500 10 VAL A 118        19.8      L          L   OUTSIDE RANGE           
REMARK 500 11 HIS A  80        24.8      L          L   OUTSIDE RANGE           
REMARK 500 12 ARG A  69        24.3      L          L   OUTSIDE RANGE           
REMARK 500 13 ARG A  79        23.1      L          L   OUTSIDE RANGE           
REMARK 500 17 GLU A 132        24.9      L          L   OUTSIDE RANGE           
REMARK 500 19 GLU A  49        20.7      L          L   OUTSIDE RANGE           
REMARK 500 19 LEU A  84        24.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  CU A 201  CU                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A 139   O                                                      
REMARK 620 2 HIS A  46   O   115.9                                              
REMARK 620 3 VAL A 118   O   154.3  80.0                                        
REMARK 620 4 ASP A 124   OD1 104.7  87.7  95.7                                  
REMARK 620 5 ASP A 124   OD2  90.0 152.4  79.8  75.8                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU A 201                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 18509   RELATED DB: BMRB                                 
DBREF  2LU5 A    1   153  UNP    P00441   SODC_HUMAN       2    154             
SEQADV 2LU5 ALA A    6  UNP  P00441    CYS     7 ENGINEERED MUTATION            
SEQADV 2LU5 SER A  111  UNP  P00441    CYS   112 ENGINEERED MUTATION            
SEQRES   1 A  153  ALA THR LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO          
SEQRES   2 A  153  VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN          
SEQRES   3 A  153  GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR          
SEQRES   4 A  153  GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU PHE GLY ASP          
SEQRES   5 A  153  ASN THR ALA GLY CYS THR SER ALA GLY PRO HIS PHE ASN          
SEQRES   6 A  153  PRO LEU SER ARG LYS HIS GLY GLY PRO LYS ASP GLU GLU          
SEQRES   7 A  153  ARG HIS VAL GLY ASP LEU GLY ASN VAL THR ALA ASP LYS          
SEQRES   8 A  153  ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE          
SEQRES   9 A  153  SER LEU SER GLY ASP HIS SER ILE ILE GLY ARG THR LEU          
SEQRES  10 A  153  VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY          
SEQRES  11 A  153  ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG          
SEQRES  12 A  153  LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN                      
HET     CU  A 201       1                                                       
HETNAM      CU COPPER (II) ION                                                  
FORMUL   2   CU    CU 2+                                                        
HELIX    1   1 ASN A  131  GLY A  138  1                                   8    
SHEET    1   A 3 VAL A   5  ALA A   6  0                                        
SHEET    2   A 3 VAL A 148  GLY A 150 -1  O  GLY A 150   N  VAL A   5           
SHEET    3   A 3 ARG A 115  THR A 116 -1  N  ARG A 115   O  ILE A 149           
SHEET    1   B 3 GLN A  15  GLU A  21  0                                        
SHEET    2   B 3 LYS A  30  LYS A  36 -1  O  LYS A  36   N  GLN A  15           
SHEET    3   B 3 VAL A  94  ALA A  95 -1  O  ALA A  95   N  ILE A  35           
SSBOND   1 CYS A   57    CYS A  146                          1555   1555  2.05  
LINK         O   ASN A 139                CU    CU A 201     1555   1555  1.92  
LINK         O   HIS A  46                CU    CU A 201     1555   1555  2.11  
LINK         O   VAL A 118                CU    CU A 201     1555   1555  2.46  
LINK         OD1 ASP A 124                CU    CU A 201     1555   1555  1.59  
LINK         OD2 ASP A 124                CU    CU A 201     1555   1555  1.64  
SITE     1 AC1  5 HIS A  46  VAL A 118  ASP A 124  ASN A 139                    
SITE     2 AC1  5 ALA A 140                                                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system