GenomeNet

Database: PDB
Entry: 3MK8
LinkDB: 3MK8
Original site: 3MK8 
HEADER    APOPTOSIS/APOPTOSIS REGULATOR           14-APR-10   3MK8              
TITLE     THE MCL-1 BH3 HELIX IS AN EXCLUSIVE MCL-1 INHIBITOR AND APOPTOSIS     
TITLE    2 SENSITIZER                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN MCL- 
COMPND   3 1;                                                                   
COMPND   4 CHAIN: A;                                                            
COMPND   5 FRAGMENT: MCL-1, RESIDUES 172-327;                                   
COMPND   6 SYNONYM: BCL-2-RELATED PROTEIN EAT/MCL1, MCL1/EAT, BCL-2-LIKE PROTEIN
COMPND   7 3, BCL2-L-3;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN MCL- 
COMPND  11 1;                                                                   
COMPND  12 CHAIN: B;                                                            
COMPND  13 FRAGMENT: MCL-1, RESIDUES 208-228;                                   
COMPND  14 SYNONYM: BCL-2-RELATED PROTEIN EAT/MCL1, MCL1/EAT, BCL-2-LIKE PROTEIN
COMPND  15 3, BCL2-L-3;                                                         
COMPND  16 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: BCL2L3, MCL-1, MCL1;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX;                                     
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES                                                       
KEYWDS    MCL-1, MCL-1 SAHB D, STAPLE, SAHB, BCL-2 FAMILY, APOPTOSIS, ANTI-     
KEYWDS   2 APOPTOTIC, APOPTOSIS-APOPTOSIS REGULATOR COMPLEX                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.STEWART,E.FIRE,A.E.KEATING,L.D.WALENSKY                             
REVDAT   3   08-NOV-17 3MK8    1       REMARK                                   
REVDAT   2   04-AUG-10 3MK8    1       JRNL                                     
REVDAT   1   23-JUN-10 3MK8    0                                                
JRNL        AUTH   M.L.STEWART,E.FIRE,A.E.KEATING,L.D.WALENSKY                  
JRNL        TITL   THE MCL-1 BH3 HELIX IS AN EXCLUSIVE MCL-1 INHIBITOR AND      
JRNL        TITL 2 APOPTOSIS SENSITIZER.                                        
JRNL        REF    NAT.CHEM.BIOL.                V.   6   595 2010              
JRNL        REFN                   ISSN 1552-4450                               
JRNL        PMID   20562877                                                     
JRNL        DOI    10.1038/NCHEMBIO.391                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.32 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.32                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 42.51                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 7370                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.233                           
REMARK   3   R VALUE            (WORKING SET) : 0.231                           
REMARK   3   FREE R VALUE                     : 0.275                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.590                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 338                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 42.5120 -  2.9240    0.99     3569   165  0.2160 0.2570        
REMARK   3     2  2.4200 -  2.3210    1.00     3463   173  0.2730 0.3420        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.33                                          
REMARK   3   B_SOL              : 126.6                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.480            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 61.40                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 86.24                          
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.002           1300                                  
REMARK   3   ANGLE     :  0.591           1749                                  
REMARK   3   CHIRALITY :  0.039            196                                  
REMARK   3   PLANARITY :  0.001            222                                  
REMARK   3   DIHEDRAL  : 13.149            483                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.9009  -0.5265   5.5716              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2466 T22:   0.2364                                     
REMARK   3      T33:   0.2119 T12:   0.0198                                     
REMARK   3      T13:   0.0008 T23:   0.0289                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.2003 L22:   5.0525                                     
REMARK   3      L33:  10.8354 L12:  -1.5783                                     
REMARK   3      L13:  -2.8662 L23:   1.0037                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5054 S12:   0.1458 S13:   0.0711                       
REMARK   3      S21:   0.4273 S22:   0.2712 S23:   0.3251                       
REMARK   3      S31:   0.3285 S32:   0.2651 S33:   0.2410                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN B                                                
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2759  -0.9951  -2.6372              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3078 T22:   1.3822                                     
REMARK   3      T33:   0.4909 T12:   0.1393                                     
REMARK   3      T13:  -0.0119 T23:  -0.0340                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8939 L22:   1.8089                                     
REMARK   3      L33:   4.4399 L12:   0.8098                                     
REMARK   3      L13:  -0.9019 L23:  -1.2720                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1867 S12:  -1.2008 S13:  -0.0908                       
REMARK   3      S21:   0.0400 S22:  -0.5233 S23:  -0.6704                       
REMARK   3      S31:   0.5683 S32:   1.1881 S33:   0.7419                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: USED TLS REFINEMENT.                      
REMARK   4                                                                      
REMARK   4 3MK8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-APR-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000058648.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JUN-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 200                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.541800                           
REMARK 200  MONOCHROMATOR                  : CRYSTAL                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 7405                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.320                              
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     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY                : 7.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.32                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.40                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.80                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.38400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: CHAIN A (MCL-1) OF 3KJ0                              
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.21                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG MME 2000, PH 6.5, VAPOR DIFFUSION,   
REMARK 280  SITTING DROP, TEMPERATURE 298K                                      
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       22.25250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.99200            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.43300            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.99200            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.25250            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.43300            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1530 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8400 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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     GLY A   170                                                      
REMARK 465     SER A   171                                                      
REMARK 465     LYS A   194                                                      
REMARK 465     ASP A   195                                                      
REMARK 465     THR A   196                                                      
REMARK 465     LYS A   197                                                      
REMARK 465     PRO A   198                                                      
REMARK 465     MET A   199                                                      
REMARK 465     GLY A   200                                                      
REMARK 465     ARG A   201                                                      
REMARK 465     VAL A   321                                                      
REMARK 465     GLU A   322                                                      
REMARK 465     ASP A   323                                                      
REMARK 465     LEU A   324                                                      
REMARK 465     GLU A   325                                                      
REMARK 465     GLY A   326                                                      
REMARK 465     GLY A   327                                                      
REMARK 465     LYS B     4                                                      
REMARK 465     PHE B    24                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     THR A 191    OG1  CG2                                            
REMARK 470     ASP A 236    CG   OD1  OD2                                       
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    ASP A 236      132.16     57.43                                   
REMARK 500    PHE A 254       33.60    -94.36                                   
REMARK 500    ASP A 256       12.60    -69.08                                   
REMARK 500    ASN A 282       -7.14     69.74                                   
REMARK 500    GLN A 283       43.30    -84.88                                   
REMARK 500    PHE A 319       49.68    -80.37                                   
REMARK 500    MK8 B  21       -9.13    -58.48                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 AUTHOR STATES THAT THE BRIDGE OF TWO MK8 IS FORMED BY A DOUBLE BOND  
DBREF  3MK8 A  172   327  UNP    Q07820   MCL1_HUMAN     172    327             
DBREF  3MK8 B    4    24  UNP    Q07820   MCL1_HUMAN     208    228             
SEQADV 3MK8 GLY A  170  UNP  Q07820              EXPRESSION TAG                 
SEQADV 3MK8 SER A  171  UNP  Q07820              EXPRESSION TAG                 
SEQADV 3MK8 MK8 B   17  UNP  Q07820    GLN   221 ENGINEERED                     
SEQADV 3MK8 MK8 B   21  UNP  Q07820    GLU   225 ENGINEERED                     
SEQRES   1 A  158  GLY SER ASP GLU LEU TYR ARG GLN SER LEU GLU ILE ILE          
SEQRES   2 A  158  SER ARG TYR LEU ARG GLU GLN ALA THR GLY ALA LYS ASP          
SEQRES   3 A  158  THR LYS PRO MET GLY ARG SER GLY ALA THR SER ARG LYS          
SEQRES   4 A  158  ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL GLN          
SEQRES   5 A  158  ARG ASN HIS GLU THR ALA PHE GLN GLY MET LEU ARG LYS          
SEQRES   6 A  158  LEU ASP ILE LYS ASN GLU ASP ASP VAL LYS SER LEU SER          
SEQRES   7 A  158  ARG VAL MET ILE HIS VAL PHE SER ASP GLY VAL THR ASN          
SEQRES   8 A  158  TRP GLY ARG ILE VAL THR LEU ILE SER PHE GLY ALA PHE          
SEQRES   9 A  158  VAL ALA LYS HIS LEU LYS THR ILE ASN GLN GLU SER CYS          
SEQRES  10 A  158  ILE GLU PRO LEU ALA GLU SER ILE THR ASP VAL LEU VAL          
SEQRES  11 A  158  ARG THR LYS ARG ASP TRP LEU VAL LYS GLN ARG GLY TRP          
SEQRES  12 A  158  ASP GLY PHE VAL GLU PHE PHE HIS VAL GLU ASP LEU GLU          
SEQRES  13 A  158  GLY GLY                                                      
SEQRES   1 B   21  LYS ALA LEU GLU THR LEU ARG ARG VAL GLY ASP GLY VAL          
SEQRES   2 B   21  MK8 ARG ASN HIS MK8 THR ALA PHE                              
MODRES 3MK8 MK8 B   17  LEU  2-METHYL-L-NORLEUCINE                              
MODRES 3MK8 MK8 B   21  LEU  2-METHYL-L-NORLEUCINE                              
HET    MK8  B  17       9                                                       
HET    MK8  B  21       9                                                       
HETNAM     MK8 2-METHYL-L-NORLEUCINE                                            
FORMUL   2  MK8    2(C7 H15 N O2)                                               
FORMUL   3  HOH   *70(H2 O)                                                     
HELIX    1   1 ASP A  172  GLN A  189  1                                  18    
HELIX    2   2 ALA A  204  HIS A  224  1                                  21    
HELIX    3   3 THR A  226  ASP A  236  1                                  11    
HELIX    4   4 ASN A  239  LYS A  244  1                                   6    
HELIX    5   5 LYS A  244  PHE A  254  1                                  11    
HELIX    6   6 SER A  255  GLY A  257  5                                   3    
HELIX    7   7 ASN A  260  THR A  280  1                                  21    
HELIX    8   8 GLN A  283  SER A  285  5                                   3    
HELIX    9   9 CYS A  286  THR A  301  1                                  16    
HELIX   10  10 LYS A  302  GLN A  309  1                                   8    
HELIX   11  11 ARG A  310  PHE A  319  1                                  10    
HELIX   12  12 GLU B    7  THR B   22  1                                  16    
LINK         C   VAL B  16                 N   MK8 B  17     1555   1555  1.33  
LINK         C   MK8 B  17                 N   ARG B  18     1555   1555  1.33  
LINK         C   HIS B  20                 N   MK8 B  21     1555   1555  1.33  
LINK         C   MK8 B  21                 N   THR B  22     1555   1555  1.33  
LINK         CE  MK8 B  17                 CE  MK8 B  21     1555   1555  1.39  
CRYST1   44.505   56.866   63.984  90.00  90.00  90.00 P 21 21 21    4          
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      0.022469  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017585  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015629        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system