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Database: PDB
Entry: 5NXC
LinkDB: 5NXC
Original site: 5NXC 
HEADER    TRANSFERASE                             10-MAY-17   5NXC              
TITLE     LIM DOMAIN KINASE 1 (LIMK1) IN COMPLEX WITH PF-00477736               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LIM DOMAIN KINASE 1;                                       
COMPND   3 CHAIN: L;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 330-637;                                      
COMPND   5 SYNONYM: LIMK-1;                                                     
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: LIMK1, LIMK;                                                   
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    KINASE ACTIN CYTOSKELETON INHIBITOR, TRANSFERASE                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.MATHEA,E.SALAH,A.C.W.PIKE,S.BUSHELL,E.P.CARPENTER,F.VON DELFT,      
AUTHOR   2 C.H.ARROWSMITH,A.M.EDWARDS,C.BOUNTRA,A.N.BULLOCK,S.KNAPP             
REVDAT   2   17-JAN-24 5NXC    1       REMARK                                   
REVDAT   1   24-MAY-17 5NXC    0                                                
JRNL        AUTH   S.MATHEA,E.SALAH,A.C.W.PIKE,S.BUSHELL,E.P.CARPENTER,         
JRNL        AUTH 2 F.VON DELFT,C.H.ARROWSMITH,A.M.EDWARDS,C.BOUNTRA,            
JRNL        AUTH 3 A.N.BULLOCK,S.KNAPP                                          
JRNL        TITL   LIM DOMAIN KINASE (LIMK1) IN COMPLEX WITH PF-00477736        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.25 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0135                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 64.97                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 16629                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.242                           
REMARK   3   R VALUE            (WORKING SET) : 0.239                           
REMARK   3   FREE R VALUE                     : 0.298                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 815                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.25                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.30                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1186                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.92                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2710                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 58                           
REMARK   3   BIN FREE R VALUE                    : 0.3090                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2133                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 31                                      
REMARK   3   SOLVENT ATOMS            : 44                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.19                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.61000                                             
REMARK   3    B22 (A**2) : 1.96000                                              
REMARK   3    B33 (A**2) : -1.35000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.290         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.248         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.198         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 8.153         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.908                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.866                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2224 ; 0.015 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  2057 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3022 ; 1.749 ; 1.955       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4716 ; 1.087 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   272 ; 7.000 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    96 ;37.157 ;23.229       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   351 ;14.788 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    14 ;17.989 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   327 ; 0.107 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2606 ; 0.009 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   520 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1095 ; 2.247 ; 2.873       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1096 ; 2.246 ; 2.873       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1364 ; 3.532 ; 4.300       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  1365 ; 3.531 ; 4.300       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1129 ; 2.294 ; 2.960       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  1130 ; 2.293 ; 2.961       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1659 ; 3.547 ; 4.368       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  2468 ; 5.052 ;22.040       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  2457 ; 5.054 ;22.032       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 5NXC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-MAY-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200004882.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-JUL-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I04                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9686                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : XIA2                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17463                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.250                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 84.390                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.500                              
REMARK 200  R MERGE                    (I) : 0.22000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.25                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.92000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.100                              
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: 1YI6                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.97                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES PH 7.0 0.2 M MGCL2 10%       
REMARK 280  PEG8K, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.19600            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.19600            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       44.19350            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       47.91800            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       44.19350            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       47.91800            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       42.19600            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       44.19350            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       47.91800            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       42.19600            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       44.19350            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       47.91800            
REMARK 290   SMTRY3   8  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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 13300 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: L                                     
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 L   480                                                      
REMARK 465     LEU L   481                                                      
REMARK 465     ALA L   482                                                      
REMARK 465     ARG L   483                                                      
REMARK 465     LEU L   484                                                      
REMARK 465     MET L   485                                                      
REMARK 465     VAL L   486                                                      
REMARK 465     ASP L   487                                                      
REMARK 465     GLU L   488                                                      
REMARK 465     LYS L   489                                                      
REMARK 465     THR L   490                                                      
REMARK 465     GLN L   491                                                      
REMARK 465     PRO L   492                                                      
REMARK 465     GLU L   493                                                      
REMARK 465     GLY L   494                                                      
REMARK 465     LEU L   495                                                      
REMARK 465     ARG L   496                                                      
REMARK 465     SER L   497                                                      
REMARK 465     LEU L   498                                                      
REMARK 465     LYS L   499                                                      
REMARK 465     LYS L   500                                                      
REMARK 465     PRO L   501                                                      
REMARK 465     ASP L   502                                                      
REMARK 465     ARG L   503                                                      
REMARK 465     LYS L   504                                                      
REMARK 465     LYS L   505                                                      
REMARK 465     ARG L   506                                                      
REMARK 465     TYR L   507                                                      
REMARK 465     THR L   508                                                      
REMARK 465     VAL L   509                                                      
REMARK 465     VAL L   510                                                      
REMARK 465     ARG L   633                                                      
REMARK 465     ARG L   634                                                      
REMARK 465     GLY L   635                                                      
REMARK 465     GLU L   636                                                      
REMARK 465     SER L   637                                                      
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     LYS L 347    CG   CD   CE   NZ                                   
REMARK 470     CYS L 349    SG                                                  
REMARK 470     PHE L 350    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     ARG L 359    CZ   NH1  NH2                                       
REMARK 470     ILE L 371    CG1  CG2  CD1                                       
REMARK 470     ARG L 372    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASP L 374    CG   OD1  OD2                                       
REMARK 470     GLU L 375    CG   CD   OE1  OE2                                  
REMARK 470     GLU L 376    CG   CD   OE1  OE2                                  
REMARK 470     THR L 377    OG1  CG2                                            
REMARK 470     ARG L 379    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS L 383    CD   CE   NZ                                        
REMARK 470     LYS L 386    CE   NZ                                             
REMARK 470     LYS L 398    NZ                                                  
REMARK 470     TYR L 404    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     LYS L 405    CG   CD   CE   NZ                                   
REMARK 470     ASP L 406    CG   OD1  OD2                                       
REMARK 470     LYS L 407    CG   CD   CE   NZ                                   
REMARK 470     LYS L 417    CE   NZ                                             
REMARK 470     GLN L 431    CG   CD   OE1  NE2                                  
REMARK 470     ARG L 459    NE   CZ   NH1  NH2                                  
REMARK 470     GLU L 470    CG   CD   OE1  OE2                                  
REMARK 470     ARG L 569    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG L 585    NE   CZ   NH1  NH2                                  
REMARK 470     LYS L 599    CD   CE   NZ                                        
REMARK 470     GLN L 623    CG   CD   OE1  NE2                                  
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    ARG L 389   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500    ARG L 422   NE  -  CZ  -  NH2 ANGL. DEV. =   3.5 DEGREES          
REMARK 500    CYS L 586   CA  -  CB  -  SG  ANGL. DEV. =   6.6 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    ARG L 372      128.47     98.13                                   
REMARK 500    ASP L 374      140.45    -37.30                                   
REMARK 500    LYS L 405      -72.63   -105.72                                   
REMARK 500    ASP L 406      -90.67   -116.02                                   
REMARK 500    ASN L 455       29.90     46.77                                   
REMARK 500    ARG L 459      -18.62     78.54                                   
REMARK 500    LYS L 472        1.89     85.10                                   
REMARK 500    SER L 578      -22.66     84.85                                   
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 9DB L 701                 
DBREF  5NXC L  330   637  UNP    P53667   LIMK1_HUMAN    330    637             
SEQADV 5NXC SER L  328  UNP  P53667              EXPRESSION TAG                 
SEQADV 5NXC MET L  329  UNP  P53667              EXPRESSION TAG                 
SEQRES   1 L  310  SER MET PRO HIS ARG ILE PHE ARG PRO SER ASP LEU ILE          
SEQRES   2 L  310  HIS GLY GLU VAL LEU GLY LYS GLY CYS PHE GLY GLN ALA          
SEQRES   3 L  310  ILE LYS VAL THR HIS ARG GLU THR GLY GLU VAL MET VAL          
SEQRES   4 L  310  MET LYS GLU LEU ILE ARG PHE ASP GLU GLU THR GLN ARG          
SEQRES   5 L  310  THR PHE LEU LYS GLU VAL LYS VAL MET ARG CYS LEU GLU          
SEQRES   6 L  310  HIS PRO ASN VAL LEU LYS PHE ILE GLY VAL LEU TYR LYS          
SEQRES   7 L  310  ASP LYS ARG LEU ASN PHE ILE THR GLU TYR ILE LYS GLY          
SEQRES   8 L  310  GLY THR LEU ARG GLY ILE ILE LYS SER MET ASP SER GLN          
SEQRES   9 L  310  TYR PRO TRP SER GLN ARG VAL SER PHE ALA LYS ASP ILE          
SEQRES  10 L  310  ALA SER GLY MET ALA TYR LEU HIS SER MET ASN ILE ILE          
SEQRES  11 L  310  HIS ARG ASP LEU ASN SER HIS ASN CYS LEU VAL ARG GLU          
SEQRES  12 L  310  ASN LYS ASN VAL VAL VAL ALA ASP PHE GLY LEU ALA ARG          
SEQRES  13 L  310  LEU MET VAL ASP GLU LYS THR GLN PRO GLU GLY LEU ARG          
SEQRES  14 L  310  SER LEU LYS LYS PRO ASP ARG LYS LYS ARG TYR THR VAL          
SEQRES  15 L  310  VAL GLY ASN PRO TYR TRP MET ALA PRO GLU MET ILE ASN          
SEQRES  16 L  310  GLY ARG SER TYR ASP GLU LYS VAL ASP VAL PHE SER PHE          
SEQRES  17 L  310  GLY ILE VAL LEU CYS GLU ILE ILE GLY ARG VAL ASN ALA          
SEQRES  18 L  310  ASP PRO ASP TYR LEU PRO ARG THR MET ASP PHE GLY LEU          
SEQRES  19 L  310  ASN VAL ARG GLY PHE LEU ASP ARG TYR CYS PRO PRO ASN          
SEQRES  20 L  310  CYS PRO PRO SER PHE PHE PRO ILE THR VAL ARG CYS CYS          
SEQRES  21 L  310  ASP LEU ASP PRO GLU LYS ARG PRO SER PHE VAL LYS LEU          
SEQRES  22 L  310  GLU HIS TRP LEU GLU THR LEU ARG MET HIS LEU ALA GLY          
SEQRES  23 L  310  HIS LEU PRO LEU GLY PRO GLN LEU GLU GLN LEU ASP ARG          
SEQRES  24 L  310  GLY PHE TRP GLU THR TYR ARG ARG GLY GLU SER                  
HET    9DB  L 701      31                                                       
HETNAM     9DB (2~{R})-2-AZANYL-2-CYCLOHEXYL-~{N}-[2-(1-METHYLPYRAZOL-          
HETNAM   2 9DB  4-YL)-9-OXIDANYLIDENE-3,10,11-                                  
HETNAM   3 9DB  TRIAZATRICYCLO[6.4.1.0^{4,13}]TRIDECA-1,4,6,8(13),11-           
HETNAM   4 9DB  PENTAEN-6-YL]ETHANAMIDE                                         
FORMUL   2  9DB    C22 H25 N7 O2                                                
FORMUL   3  HOH   *44(H2 O)                                                     
HELIX    1 AA1 ARG L  335  SER L  337  5                                   3    
HELIX    2 AA2 ASP L  374  LEU L  391  1                                  18    
HELIX    3 AA3 THR L  420  SER L  427  1                                   8    
HELIX    4 AA4 PRO L  433  MET L  454  1                                  22    
HELIX    5 AA5 ALA L  517  ASN L  522  1                                   6    
HELIX    6 AA6 GLU L  528  ARG L  545  1                                  18    
HELIX    7 AA7 ASN L  562  TYR L  570  1                                   9    
HELIX    8 AA8 SER L  578  CYS L  587  1                                  10    
HELIX    9 AA9 ASP L  590  ARG L  594  5                                   5    
HELIX   10 AB1 SER L  596  HIS L  614  1                                  19    
HELIX   11 AB2 GLY L  618  TYR L  632  1                                  15    
SHEET    1 AA1 5 LEU L 339  LYS L 347  0                                        
SHEET    2 AA1 5 GLY L 351  HIS L 358 -1  O  ALA L 353   N  LEU L 345           
SHEET    3 AA1 5 VAL L 364  LEU L 370 -1  O  MET L 365   N  VAL L 356           
SHEET    4 AA1 5 LEU L 409  GLU L 414 -1  O  THR L 413   N  VAL L 366           
SHEET    5 AA1 5 PHE L 399  TYR L 404 -1  N  LEU L 403   O  ASN L 410           
SHEET    1 AA2 2 CYS L 466  VAL L 468  0                                        
SHEET    2 AA2 2 VAL L 474  VAL L 476 -1  O  VAL L 475   N  LEU L 467           
SITE     1 AC1 14 GLY L 346  LYS L 347  GLY L 351  GLN L 352                    
SITE     2 AC1 14 VAL L 366  LYS L 368  LEU L 397  THR L 413                    
SITE     3 AC1 14 GLU L 414  TYR L 415  ILE L 416  GLY L 419                    
SITE     4 AC1 14 LEU L 467  ASP L 478                                          
CRYST1   88.387   95.836   84.392  90.00  90.00  90.00 C 2 2 21      8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.011314  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010434  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011849        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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