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Database: PDB
Entry: 5VLO
LinkDB: 5VLO
Original site: 5VLO 
HEADER    TRANSFERASE                             25-APR-17   5VLO              
TITLE     THE STRUCTURE OF HUMAN CAMKII WITH BOUND INHIBITOR                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE II SUBUNIT
COMPND   3 DELTA;                                                               
COMPND   4 CHAIN: A, B;                                                         
COMPND   5 FRAGMENT: UNP RESIDUES 3-301;                                        
COMPND   6 SYNONYM: CAMK-II SUBUNIT DELTA;                                      
COMPND   7 EC: 2.7.11.17;                                                       
COMPND   8 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: CAMK2D, CAMKD;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    KINASE, CAMKII, INHIBITOR, TRANSFERASE                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.R.SOMOZA,A.G.VILLASENOR                                             
REVDAT   2   27-SEP-17 5VLO    1       REMARK                                   
REVDAT   1   23-AUG-17 5VLO    0                                                
JRNL        AUTH   T.J.SOMOZA,A.G.VILLASENOR                                    
JRNL        TITL   INHIBITORS OF CAMKII                                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.05 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.10.1_2155                                   
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.38                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 38959                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.184                           
REMARK   3   R VALUE            (WORKING SET) : 0.183                           
REMARK   3   FREE R VALUE                     : 0.226                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 1.915                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1453                            
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 47.3934 -  3.5051    1.00     7771   146  0.1514 0.1912        
REMARK   3     2  3.5051 -  2.7822    1.00     7654   150  0.1875 0.2136        
REMARK   3     3  2.7822 -  2.4305    1.00     7608   152  0.2048 0.2672        
REMARK   3     4  2.4305 -  2.2083    1.00     7613   152  0.2251 0.3078        
REMARK   3     5  2.2083 -  2.0500    1.00     7567   146  0.2659 0.3000        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.221            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.043           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.66                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 41.09                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
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      :  0.003           4907                                  
REMARK   3   ANGLE     :  0.518           6639                                  
REMARK   3   CHIRALITY :  0.041            709                                  
REMARK   3   PLANARITY :  0.004            848                                  
REMARK   3   DIHEDRAL  : 18.791           2921                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5VLO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-APR-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000227604.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-FEB-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : DOUBLE-CRYSTAL, SI(111)            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38959                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.050                              
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     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 13.00                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.17                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 12.70                              
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.630                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: EPMR                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.64                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.35                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: CAMKII S3-K301, IN 20MM IMIDAZOLE PH     
REMARK 280  8.5, 0.3M SODIUM CHLORIDE, 5MM TCEP, WAS CONCENTRATED TO 36 MG/     
REMARK 280  ML AND FLASH FROZEN IN LIQUID NITROGEN FOR LONG TERM STORAGE AT -   
REMARK 280  80 C IN 10 UL ALIQUOTS. THE PROTEIN WAS THAWED AND DILUTED DOWN     
REMARK 280  TO 12 MG/ML IN THE SAME BUFFER JUST PRIOR TO CRYSTALLIZATION        
REMARK 280  EXPERIMENTS. SITTING DROP VAPOR DIFFUSION DROPLETS WERE             
REMARK 280  ASSEMBLED WITH 250 NL OF 12 MG/ML CAMKII, 0.6 MM INHIBITOR AND      
REMARK 280  250 NL OF RESERVOIR SOLUTION 24% PEG 3350, 0.2 M AMMONIUM           
REMARK 280  TARTRATE, 0.1 M ARGININE. FLAT CRYSTAL PLATES (TYPICALLY 0.03 MM    
REMARK 280  X 0.2 MM X 0.4 MM IN SIZE) GREW IN 4-7 DAYS AT 20 C. A CRYSTAL      
REMARK 280  SEED SUSPENSION WAS PREPARED WITH TEN CRUSHED CRYSTALS COMBINED     
REMARK 280  INTO 100 UL OF RESERVOIR SOLUTION AND STORED AT -80 C. A THIRTY     
REMARK 280  FOLD SEED DILUTION WAS PREPARED IN THE SAME SOLUTION FOR            
REMARK 280  ADDITION TO PROTEIN DROPLETS IN A 1 TO 1 VOLUME RATIO TO ENHANCE    
REMARK 280  CRYSTALLIZATION OF DIFFICULT TO CRYSTALLIZE INHIBITORS., VAPOR      
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       33.77300            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A     0                                                      
REMARK 465     HIS A     1                                                      
REMARK 465     MET A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     THR A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     THR A     6                                                      
REMARK 465     CYS A     7                                                      
REMARK 465     LYS A    22                                                      
REMARK 465     GLY A    23                                                      
REMARK 465     ALA A    24                                                      
REMARK 465     LYS A   301                                                      
REMARK 465     GLY B     0                                                      
REMARK 465     HIS B     1                                                      
REMARK 465     MET B     2                                                      
REMARK 465     SER B     3                                                      
REMARK 465     THR B     4                                                      
REMARK 465     THR B     5                                                      
REMARK 465     THR B     6                                                      
REMARK 465     LEU B   300                                                      
REMARK 465     LYS B   301                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
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   O    HOH B   520     O    HOH B   645              2.19            
REMARK 500   OE2  GLU A   100     NZ   LYS A   299              2.19            
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    ARG B 221   NE    ARG B 221   CZ     -0.079                       
REMARK 500    ARG B 221   CZ    ARG B 221   NH1    -0.080                       
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    PHE A  17     -148.32   -117.89                                   
REMARK 500    ARG A 135       -7.68     73.72                                   
REMARK 500    ASP A 136       50.11   -142.21                                   
REMARK 500    ASP A 157      109.07     64.78                                   
REMARK 500    ALA A 175      145.71   -170.47                                   
REMARK 500    PHE A 233       78.08   -117.09                                   
REMARK 500    LEU A 253       40.61    -98.38                                   
REMARK 500    PHE B  17     -149.51   -127.51                                   
REMARK 500    PRO B  35      -71.95    -56.93                                   
REMARK 500    ARG B 135       -1.49     74.68                                   
REMARK 500    ASP B 136       47.13   -144.81                                   
REMARK 500    ASP B 157       99.60     64.06                                   
REMARK 500    PHE B 233       79.94   -116.77                                   
REMARK 500    LEU B 253       44.94    -91.20                                   
REMARK 500    ASN B 256      109.90    -59.36                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 9EJ A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DTT A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 9EJ B 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DTT B 402                 
DBREF  5VLO A    3   301  UNP    Q13557   KCC2D_HUMAN      3    301             
DBREF  5VLO B    3   301  UNP    Q13557   KCC2D_HUMAN      3    301             
SEQADV 5VLO GLY A    0  UNP  Q13557              EXPRESSION TAG                 
SEQADV 5VLO HIS A    1  UNP  Q13557              EXPRESSION TAG                 
SEQADV 5VLO MET A    2  UNP  Q13557              EXPRESSION TAG                 
SEQADV 5VLO GLY B    0  UNP  Q13557              EXPRESSION TAG                 
SEQADV 5VLO HIS B    1  UNP  Q13557              EXPRESSION TAG                 
SEQADV 5VLO MET B    2  UNP  Q13557              EXPRESSION TAG                 
SEQRES   1 A  302  GLY HIS MET SER THR THR THR CYS THR ARG PHE THR ASP          
SEQRES   2 A  302  GLU TYR GLN LEU PHE GLU GLU LEU GLY LYS GLY ALA PHE          
SEQRES   3 A  302  SER VAL VAL ARG ARG CYS MET LYS ILE PRO THR GLY GLN          
SEQRES   4 A  302  GLU TYR ALA ALA LYS ILE ILE ASN THR LYS LYS LEU SER          
SEQRES   5 A  302  ALA ARG ASP HIS GLN LYS LEU GLU ARG GLU ALA ARG ILE          
SEQRES   6 A  302  CYS ARG LEU LEU LYS HIS PRO ASN ILE VAL ARG LEU HIS          
SEQRES   7 A  302  ASP SER ILE SER GLU GLU GLY PHE HIS TYR LEU VAL PHE          
SEQRES   8 A  302  ASP LEU VAL THR GLY GLY GLU LEU PHE GLU ASP ILE VAL          
SEQRES   9 A  302  ALA ARG GLU TYR TYR SER GLU ALA ASP ALA SER HIS CYS          
SEQRES  10 A  302  ILE GLN GLN ILE LEU GLU SER VAL ASN HIS CYS HIS LEU          
SEQRES  11 A  302  ASN GLY ILE VAL HIS ARG ASP LEU LYS PRO GLU ASN LEU          
SEQRES  12 A  302  LEU LEU ALA SER LYS SER LYS GLY ALA ALA VAL LYS LEU          
SEQRES  13 A  302  ALA ASP PHE GLY LEU ALA ILE GLU VAL GLN GLY ASP GLN          
SEQRES  14 A  302  GLN ALA TRP PHE GLY PHE ALA GLY THR PRO GLY TYR LEU          
SEQRES  15 A  302  SER PRO GLU VAL LEU ARG LYS ASP PRO TYR GLY LYS PRO          
SEQRES  16 A  302  VAL ASP MET TRP ALA CYS GLY VAL ILE LEU TYR ILE LEU          
SEQRES  17 A  302  LEU VAL GLY TYR PRO PRO PHE TRP ASP GLU ASP GLN HIS          
SEQRES  18 A  302  ARG LEU TYR GLN GLN ILE LYS ALA GLY ALA TYR ASP PHE          
SEQRES  19 A  302  PRO SER PRO GLU TRP ASP THR VAL THR PRO GLU ALA LYS          
SEQRES  20 A  302  ASP LEU ILE ASN LYS MET LEU THR ILE ASN PRO ALA LYS          
SEQRES  21 A  302  ARG ILE THR ALA SER GLU ALA LEU LYS HIS PRO TRP ILE          
SEQRES  22 A  302  CYS GLN ARG SER THR VAL ALA SER MET MET HIS ARG GLN          
SEQRES  23 A  302  GLU THR VAL ASP CYS LEU LYS LYS PHE ASN ALA ARG ARG          
SEQRES  24 A  302  LYS LEU LYS                                                  
SEQRES   1 B  302  GLY HIS MET SER THR THR THR CYS THR ARG PHE THR ASP          
SEQRES   2 B  302  GLU TYR GLN LEU PHE GLU GLU LEU GLY LYS GLY ALA PHE          
SEQRES   3 B  302  SER VAL VAL ARG ARG CYS MET LYS ILE PRO THR GLY GLN          
SEQRES   4 B  302  GLU TYR ALA ALA LYS ILE ILE ASN THR LYS LYS LEU SER          
SEQRES   5 B  302  ALA ARG ASP HIS GLN LYS LEU GLU ARG GLU ALA ARG ILE          
SEQRES   6 B  302  CYS ARG LEU LEU LYS HIS PRO ASN ILE VAL ARG LEU HIS          
SEQRES   7 B  302  ASP SER ILE SER GLU GLU GLY PHE HIS TYR LEU VAL PHE          
SEQRES   8 B  302  ASP LEU VAL THR GLY GLY GLU LEU PHE GLU ASP ILE VAL          
SEQRES   9 B  302  ALA ARG GLU TYR TYR SER GLU ALA ASP ALA SER HIS CYS          
SEQRES  10 B  302  ILE GLN GLN ILE LEU GLU SER VAL ASN HIS CYS HIS LEU          
SEQRES  11 B  302  ASN GLY ILE VAL HIS ARG ASP LEU LYS PRO GLU ASN LEU          
SEQRES  12 B  302  LEU LEU ALA SER LYS SER LYS GLY ALA ALA VAL LYS LEU          
SEQRES  13 B  302  ALA ASP PHE GLY LEU ALA ILE GLU VAL GLN GLY ASP GLN          
SEQRES  14 B  302  GLN ALA TRP PHE GLY PHE ALA GLY THR PRO GLY TYR LEU          
SEQRES  15 B  302  SER PRO GLU VAL LEU ARG LYS ASP PRO TYR GLY LYS PRO          
SEQRES  16 B  302  VAL ASP MET TRP ALA CYS GLY VAL ILE LEU TYR ILE LEU          
SEQRES  17 B  302  LEU VAL GLY TYR PRO PRO PHE TRP ASP GLU ASP GLN HIS          
SEQRES  18 B  302  ARG LEU TYR GLN GLN ILE LYS ALA GLY ALA TYR ASP PHE          
SEQRES  19 B  302  PRO SER PRO GLU TRP ASP THR VAL THR PRO GLU ALA LYS          
SEQRES  20 B  302  ASP LEU ILE ASN LYS MET LEU THR ILE ASN PRO ALA LYS          
SEQRES  21 B  302  ARG ILE THR ALA SER GLU ALA LEU LYS HIS PRO TRP ILE          
SEQRES  22 B  302  CYS GLN ARG SER THR VAL ALA SER MET MET HIS ARG GLN          
SEQRES  23 B  302  GLU THR VAL ASP CYS LEU LYS LYS PHE ASN ALA ARG ARG          
SEQRES  24 B  302  LYS LEU LYS                                                  
HET    9EJ  A 401      39                                                       
HET    DTT  A 402       8                                                       
HET    9EJ  B 401      39                                                       
HET    DTT  B 402       8                                                       
HETNAM     9EJ N-[(2S)-2-(DIETHYLAMINO)PROPYL]-2-[(2S)-2-                       
HETNAM   2 9EJ  (METHYLCARBAMOYL)AZETIDIN-1-YL]-6-[5-(THIOPHEN-2-YL)            
HETNAM   3 9EJ  PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]PYRIDINE-4-CARBOXAMIDE            
HETNAM     DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE                                   
HETSYN     DTT 1,4-DITHIOTHREITOL                                               
FORMUL   3  9EJ    2(C28 H34 N8 O2 S)                                           
FORMUL   4  DTT    2(C4 H10 O2 S2)                                              
FORMUL   7  HOH   *349(H2 O)                                                    
HELIX    1 AA1 THR A    8  GLU A   13  1                                   6    
HELIX    2 AA2 SER A   51  LEU A   68  1                                  18    
HELIX    3 AA3 GLU A   97  VAL A  103  1                                   7    
HELIX    4 AA4 SER A  109  ASN A  130  1                                  22    
HELIX    5 AA5 LYS A  138  GLU A  140  5                                   3    
HELIX    6 AA6 SER A  146  GLY A  150  5                                   5    
HELIX    7 AA7 THR A  177  LEU A  181  5                                   5    
HELIX    8 AA8 SER A  182  ARG A  187  1                                   6    
HELIX    9 AA9 LYS A  193  GLY A  210  1                                  18    
HELIX   10 AB1 ASP A  218  GLY A  229  1                                  12    
HELIX   11 AB2 PRO A  236  VAL A  241  5                                   6    
HELIX   12 AB3 THR A  242  LEU A  253  1                                  12    
HELIX   13 AB4 THR A  262  LEU A  267  1                                   6    
HELIX   14 AB5 HIS A  269  GLN A  274  1                                   6    
HELIX   15 AB6 GLN A  274  ALA A  279  1                                   6    
HELIX   16 AB7 ARG A  284  LYS A  299  1                                  16    
HELIX   17 AB8 THR B    8  GLU B   13  1                                   6    
HELIX   18 AB9 ASN B   46  LEU B   50  5                                   5    
HELIX   19 AC1 SER B   51  LEU B   68  1                                  18    
HELIX   20 AC2 GLU B   97  VAL B  103  1                                   7    
HELIX   21 AC3 SER B  109  ASN B  130  1                                  22    
HELIX   22 AC4 LYS B  138  GLU B  140  5                                   3    
HELIX   23 AC5 THR B  177  LEU B  181  5                                   5    
HELIX   24 AC6 SER B  182  ARG B  187  1                                   6    
HELIX   25 AC7 LYS B  193  GLY B  210  1                                  18    
HELIX   26 AC8 ASP B  218  ALA B  228  1                                  11    
HELIX   27 AC9 THR B  242  LEU B  253  1                                  12    
HELIX   28 AD1 THR B  262  LEU B  267  1                                   6    
HELIX   29 AD2 HIS B  269  GLN B  274  1                                   6    
HELIX   30 AD3 GLN B  274  ALA B  279  1                                   6    
HELIX   31 AD4 ARG B  284  ARG B  298  1                                  15    
SHEET    1 AA1 5 TYR A  14  GLY A  21  0                                        
SHEET    2 AA1 5 VAL A  27  LYS A  33 -1  O  VAL A  28   N  LEU A  20           
SHEET    3 AA1 5 GLU A  39  ASN A  46 -1  O  TYR A  40   N  CYS A  31           
SHEET    4 AA1 5 PHE A  85  ASP A  91 -1  O  PHE A  90   N  ALA A  41           
SHEET    5 AA1 5 LEU A  76  SER A  81 -1  N  HIS A  77   O  VAL A  89           
SHEET    1 AA2 2 ILE A 132  VAL A 133  0                                        
SHEET    2 AA2 2 ILE A 162  GLU A 163 -1  O  ILE A 162   N  VAL A 133           
SHEET    1 AA3 2 LEU A 142  LEU A 144  0                                        
SHEET    2 AA3 2 VAL A 153  LEU A 155 -1  O  LYS A 154   N  LEU A 143           
SHEET    1 AA4 5 TYR B  14  LYS B  22  0                                        
SHEET    2 AA4 5 VAL B  27  LYS B  33 -1  O  VAL B  28   N  LEU B  20           
SHEET    3 AA4 5 GLU B  39  ILE B  45 -1  O  ILE B  44   N  VAL B  27           
SHEET    4 AA4 5 PHE B  85  ASP B  91 -1  O  PHE B  90   N  ALA B  41           
SHEET    5 AA4 5 LEU B  76  GLU B  82 -1  N  HIS B  77   O  VAL B  89           
SHEET    1 AA5 2 ILE B 132  VAL B 133  0                                        
SHEET    2 AA5 2 ILE B 162  GLU B 163 -1  O  ILE B 162   N  VAL B 133           
SHEET    1 AA6 2 LEU B 142  LEU B 144  0                                        
SHEET    2 AA6 2 VAL B 153  LEU B 155 -1  O  LYS B 154   N  LEU B 143           
CISPEP   1 SER A  235    PRO A  236          0         3.24                     
CISPEP   2 SER B  235    PRO B  236          0         5.09                     
SITE     1 AC1 15 LEU A  20  GLY A  21  VAL A  28  ALA A  41                    
SITE     2 AC1 15 PHE A  90  ASP A  91  LEU A  92  VAL A  93                    
SITE     3 AC1 15 GLU A 140  ASN A 141  LEU A 143  ASP A 157                    
SITE     4 AC1 15 HOH A 543  HOH A 554  HOH A 566                               
SITE     1 AC2  7 GLN A 118  ILE A 272  CYS A 273  GLN A 274                    
SITE     2 AC2  7 ARG A 275  SER A 276  HOH A 661                               
SITE     1 AC3 16 LEU B  20  GLY B  21  LYS B  22  VAL B  28                    
SITE     2 AC3 16 ALA B  41  PHE B  90  ASP B  91  LEU B  92                    
SITE     3 AC3 16 VAL B  93  GLY B  96  GLU B  97  GLU B 140                    
SITE     4 AC3 16 ASN B 141  LEU B 143  ASP B 157  HOH B 553                    
SITE     1 AC4  6 GLN B 118  ILE B 272  CYS B 273  GLN B 274                    
SITE     2 AC4  6 ARG B 275  SER B 276                                          
CRYST1   54.473   67.546   85.450  90.00  94.11  90.00 P 1 21 1      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      0.018358  0.000000  0.001319        0.00000                         
SCALE2      0.000000  0.014805  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011733        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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