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Database: PDB
Entry: 4I80
LinkDB: 4I80
Original site: 4I80 
HEADER    TRANSCRIPTION/INHIBITOR                 01-DEC-12   4I80              
TITLE     CRYSTAL STRUCTURE OF HUMAN MENIN IN COMPLEX WITH A HIGH-AFFINITY      
TITLE    2 MACROCYCLIC PEPTIDOMIMETICS                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MENIN;                                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: MACROCYCLIC PEPTIDOMIMETIC;                                
COMPND   7 CHAIN: B;                                                            
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: MEN1, SCG2;                                                    
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 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 ORGANISM_SCIENTIFIC: SYNTHETIC;                                      
SOURCE  13 ORGANISM_TAXID: 32630;                                               
SOURCE  14 OTHER_DETAILS: CHEMICALLY SYNTHESIZED COMPOUND                       
KEYWDS    MENIN, MEN1, MLL, MACROCYCLIC PEPTIDOMIMETIC, TRANSCRIPTION,          
KEYWDS   2 TRANSCRIPTION-INHIBITOR COMPLEX                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.HUANG,M.LEI                                                         
REVDAT   4   15-NOV-17 4I80    1       REMARK                                   
REVDAT   3   21-JUN-17 4I80    1       DBREF                                    
REVDAT   2   19-JUN-13 4I80    1       LINK                                     
REVDAT   1   06-MAR-13 4I80    0                                                
JRNL        AUTH   H.ZHOU,L.LIU,J.HUANG,D.BERNARD,H.KARATAS,A.NAVARRO,M.LEI,    
JRNL        AUTH 2 S.WANG                                                       
JRNL        TITL   STRUCTURE-BASED DESIGN OF HIGH-AFFINITY MACROCYCLIC          
JRNL        TITL 2 PEPTIDOMIMETICS TO BLOCK THE MENIN-MIXED LINEAGE LEUKEMIA 1  
JRNL        TITL 3 (MLL1) PROTEIN-PROTEIN INTERACTION.                          
JRNL        REF    J.MED.CHEM.                   V.  56  1113 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23244744                                                     
JRNL        DOI    10.1021/JM3015298                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.7_650                                       
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) : 3.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.71                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 16307                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.218                           
REMARK   3   R VALUE            (WORKING SET) : 0.215                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.950                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1622                            
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 44.7126 -  7.0797    1.00     1453   148  0.2003 0.2083        
REMARK   3     2  7.0797 -  5.6229    1.00     1370   141  0.2035 0.2569        
REMARK   3     3  5.6229 -  4.9131    1.00     1322   166  0.1958 0.2067        
REMARK   3     4  4.9131 -  4.4644    1.00     1314   156  0.1944 0.2416        
REMARK   3     5  4.4644 -  4.1446    1.00     1336   134  0.1911 0.2220        
REMARK   3     6  4.1446 -  3.9004    1.00     1303   141  0.1960 0.2658        
REMARK   3     7  3.9004 -  3.7052    0.99     1274   170  0.2120 0.2464        
REMARK   3     8  3.7052 -  3.5440    0.93     1202   134  0.2367 0.2688        
REMARK   3     9  3.5440 -  3.4076    0.87     1160   119  0.2698 0.2517        
REMARK   3    10  3.4076 -  3.2900    0.81     1042   109  0.2830 0.3198        
REMARK   3    11  3.2900 -  3.1872    0.75      997    96  0.3034 0.3880        
REMARK   3    12  3.1872 -  3.0960    0.71      912   108  0.3024 0.3570        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.10                                          
REMARK   3   SHRINKAGE RADIUS   : 0.83                                          
REMARK   3   K_SOL              : 0.35                                          
REMARK   3   B_SOL              : 79.20                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.380            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.400           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 107.7                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -46.32870                                            
REMARK   3    B22 (A**2) : -46.32870                                            
REMARK   3    B33 (A**2) : 92.65740                                             
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      :  0.009           3983                                  
REMARK   3   ANGLE     :  1.246           5403                                  
REMARK   3   CHIRALITY :  0.067            600                                  
REMARK   3   PLANARITY :  0.005            694                                  
REMARK   3   DIHEDRAL  : 15.717           1455                                  
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 4I80 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-DEC-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000076419.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-MAR-11                          
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               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97941                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16363                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.096                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.4                               
REMARK 200  DATA REDUNDANCY                : 25.50                              
REMARK 200  R MERGE                    (I) : 0.09800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.21                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 73.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 20.10                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.29100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 67.04                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.73                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.3 M NACL, PH 7.0, VAPOR DIFFUSION,     
REMARK 280  SITTING DROP, TEMPERATURE 277K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
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   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.43950            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       70.68950            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       70.68950            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       23.21975            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       70.68950            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       70.68950            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       69.65925            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       70.68950            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       70.68950            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       23.21975            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       70.68950            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       70.68950            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       69.65925            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       46.43950            
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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5810 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 42280 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -30.0 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 350   BIOMT1   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       46.43950            
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400                                                                      
REMARK 400 THE MACROCYCLIC PEPTIDOMIMETIC IS PEPTIDE-LIKE, A MEMBER OF          
REMARK 400 INHIBITOR CLASS.                                                     
REMARK 400                                                                      
REMARK 400  GROUP: 1                                                            
REMARK 400   NAME: MACROCYCLIC PEPTIDOMIMETIC                                   
REMARK 400   CHAIN: B                                                           
REMARK 400   COMPONENT_1: PEPTIDE LIKE POLYMER                                  
REMARK 400   DESCRIPTION: NULL                                                  
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     SER A     1                                                      
REMARK 465     GLY A   386                                                      
REMARK 465     GLU A   387                                                      
REMARK 465     GLU A   388                                                      
REMARK 465     ARG A   389                                                      
REMARK 465     PRO A   390                                                      
REMARK 465     GLY A   391                                                      
REMARK 465     GLU A   392                                                      
REMARK 465     GLN A   393                                                      
REMARK 465     SER A   394                                                      
REMARK 465     GLN A   395                                                      
REMARK 465     GLY A   396                                                      
REMARK 465     THR A   397                                                      
REMARK 465     GLN A   398                                                      
REMARK 465     SER A   399                                                      
REMARK 465     GLN A   400                                                      
REMARK 465     GLY A   401                                                      
REMARK 465     GLY A   528                                                      
REMARK 465     PRO A   529                                                      
REMARK 465     GLU A   530                                                      
REMARK 465     GLY A   531                                                      
REMARK 465     GLY A   532                                                      
REMARK 465     SER A   533                                                      
REMARK 465     THR A   534                                                      
REMARK 465     ALA A   535                                                      
REMARK 465     GLN A   536                                                      
REMARK 465     VAL A   537                                                      
REMARK 465     PRO A   538                                                      
REMARK 465     ALA A   539                                                      
REMARK 465     PRO A   540                                                      
REMARK 465     THR A   541                                                      
REMARK 465     ALA A   542                                                      
REMARK 465     SER A   543                                                      
REMARK 465     PRO A   544                                                      
REMARK 465     PRO A   545                                                      
REMARK 465     PRO A   546                                                      
REMARK 465     GLU A   547                                                      
REMARK 465     GLN A   582                                                      
REMARK 465     SER A   583                                                      
REMARK 465     GLN A   584                                                      
REMARK 465     VAL A   585                                                      
REMARK 465     GLN A   586                                                      
REMARK 465     MET A   587                                                      
REMARK 465     LYS A   588                                                      
REMARK 465     LYS A   589                                                      
REMARK 465     GLN A   590                                                      
REMARK 465     LYS A   591                                                      
REMARK 465     VAL A   592                                                      
REMARK 465     SER A   593                                                      
REMARK 465     THR A   594                                                      
REMARK 465     PRO A   595                                                      
REMARK 465     SER A   596                                                      
REMARK 465     ASP A   597                                                      
REMARK 465     TYR A   598                                                      
REMARK 465     THR A   599                                                      
REMARK 465     LEU A   600                                                      
REMARK 465     SER A   601                                                      
REMARK 465     PHE A   602                                                      
REMARK 465     LEU A   603                                                      
REMARK 465     LYS A   604                                                      
REMARK 465     ARG A   605                                                      
REMARK 465     GLN A   606                                                      
REMARK 465     ARG A   607                                                      
REMARK 465     LYS A   608                                                      
REMARK 465     GLY A   609                                                      
REMARK 465     LEU A   610                                                      
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   NAA  1E3 B     8     O    PRO B    13              2.13            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO A  69   C   -  N   -  CA  ANGL. DEV. =  10.5 DEGREES          
REMARK 500    TRP B   7   O   -  C   -  N   ANGL. DEV. = -14.1 DEGREES          
REMARK 500    1E3 B   8   C   -  N   -  CA  ANGL. DEV. =  24.9 DEGREES          
REMARK 500    ARG B  12   CA  -  C   -  N   ANGL. DEV. = -20.8 DEGREES          
REMARK 500    ARG B  12   O   -  C   -  N   ANGL. DEV. =  22.1 DEGREES          
REMARK 500    PRO B  13   C   -  N   -  CA  ANGL. DEV. = -20.3 DEGREES          
REMARK 500    PRO B  13   C   -  N   -  CD  ANGL. DEV. =  15.2 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    LEU A 103        5.84    -62.82                                   
REMARK 500    GLU A 109       86.67    -67.60                                   
REMARK 500    HIS A 139       47.31     71.63                                   
REMARK 500    ASP A 180       11.16   -146.73                                   
REMARK 500    ASN A 189       -2.08     68.46                                   
REMARK 500    ASN A 203       10.32    -61.05                                   
REMARK 500    ASN A 212      -39.48    -38.23                                   
REMARK 500    THR A 311      -73.03    -39.65                                   
REMARK 500    ARG A 332       66.86     33.91                                   
REMARK 500    ASP A 370      -63.18   -136.80                                   
REMARK 500    PRO A 373       -4.86    -56.49                                   
REMARK 500    ARG A 452        1.75    -57.50                                   
REMARK 500    THR A 521     -142.13    -75.74                                   
REMARK 500    SER A 572      -76.01    -46.30                                   
REMARK 500    SER A 573      -36.38    -38.85                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 TRP B    7     1E3 B    8                  146.54                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    1E3 B   8        -14.64                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3U84   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3U85   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3U88   RELATED DB: PDB                                   
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 MENIN SEQUENCE (CHAIN A) IS MENIN ISOFORM 2 (UNP IDENTIFIER: O00255- 
REMARK 999 2). THE SEQUENCE OF THIS ISOFORM DIFFERS FROM THE CANONICAL          
REMARK 999 SEQUENCE AS FOLLOWS: RESIDUES 149-153 ARE MISSING                    
DBREF  4I80 A    2   459  UNP    O00255   MEN1_HUMAN       2    459             
DBREF  4I80 A  520   610  UNP    O00255   MEN1_HUMAN     520    610             
DBREF  4I80 B    5    13  PDB    4I80     4I80             5     13             
SEQADV 4I80 SER A    1  UNP  O00255              EXPRESSION TAG                 
SEQRES   1 A  550  SER GLY LEU LYS ALA ALA GLN LYS THR LEU PHE PRO LEU          
SEQRES   2 A  550  ARG SER ILE ASP ASP VAL VAL ARG LEU PHE ALA ALA GLU          
SEQRES   3 A  550  LEU GLY ARG GLU GLU PRO ASP LEU VAL LEU LEU SER LEU          
SEQRES   4 A  550  VAL LEU GLY PHE VAL GLU HIS PHE LEU ALA VAL ASN ARG          
SEQRES   5 A  550  VAL ILE PRO THR ASN VAL PRO GLU LEU THR PHE GLN PRO          
SEQRES   6 A  550  SER PRO ALA PRO ASP PRO PRO GLY GLY LEU THR TYR PHE          
SEQRES   7 A  550  PRO VAL ALA ASP LEU SER ILE ILE ALA ALA LEU TYR ALA          
SEQRES   8 A  550  ARG PHE THR ALA GLN ILE ARG GLY ALA VAL ASP LEU SER          
SEQRES   9 A  550  LEU TYR PRO ARG GLU GLY GLY VAL SER SER ARG GLU LEU          
SEQRES  10 A  550  VAL LYS LYS VAL SER ASP VAL ILE TRP ASN SER LEU SER          
SEQRES  11 A  550  ARG SER TYR PHE LYS ASP ARG ALA HIS ILE GLN SER LEU          
SEQRES  12 A  550  PHE SER PHE ILE THR GLY THR LYS LEU ASP SER SER GLY          
SEQRES  13 A  550  VAL ALA PHE ALA VAL VAL GLY ALA CYS GLN ALA LEU GLY          
SEQRES  14 A  550  LEU ARG ASP VAL HIS LEU ALA LEU SER GLU ASP HIS ALA          
SEQRES  15 A  550  TRP VAL VAL PHE GLY PRO ASN GLY GLU GLN THR ALA GLU          
SEQRES  16 A  550  VAL THR TRP HIS GLY LYS GLY ASN GLU ASP ARG ARG GLY          
SEQRES  17 A  550  GLN THR VAL ASN ALA GLY VAL ALA GLU ARG SER TRP LEU          
SEQRES  18 A  550  TYR LEU LYS GLY SER TYR MET ARG CYS ASP ARG LYS MET          
SEQRES  19 A  550  GLU VAL ALA PHE MET VAL CYS ALA ILE ASN PRO SER ILE          
SEQRES  20 A  550  ASP LEU HIS THR ASP SER LEU GLU LEU LEU GLN LEU GLN          
SEQRES  21 A  550  GLN LYS LEU LEU TRP LEU LEU TYR ASP LEU GLY HIS LEU          
SEQRES  22 A  550  GLU ARG TYR PRO MET ALA LEU GLY ASN LEU ALA ASP LEU          
SEQRES  23 A  550  GLU GLU LEU GLU PRO THR PRO GLY ARG PRO ASP PRO LEU          
SEQRES  24 A  550  THR LEU TYR HIS LYS GLY ILE ALA SER ALA LYS THR TYR          
SEQRES  25 A  550  TYR ARG ASP GLU HIS ILE TYR PRO TYR MET TYR LEU ALA          
SEQRES  26 A  550  GLY TYR HIS CYS ARG ASN ARG ASN VAL ARG GLU ALA LEU          
SEQRES  27 A  550  GLN ALA TRP ALA ASP THR ALA THR VAL ILE GLN ASP TYR          
SEQRES  28 A  550  ASN TYR CYS ARG GLU ASP GLU GLU ILE TYR LYS GLU PHE          
SEQRES  29 A  550  PHE GLU VAL ALA ASN ASP VAL ILE PRO ASN LEU LEU LYS          
SEQRES  30 A  550  GLU ALA ALA SER LEU LEU GLU ALA GLY GLU GLU ARG PRO          
SEQRES  31 A  550  GLY GLU GLN SER GLN GLY THR GLN SER GLN GLY SER ALA          
SEQRES  32 A  550  LEU GLN ASP PRO GLU CYS PHE ALA HIS LEU LEU ARG PHE          
SEQRES  33 A  550  TYR ASP GLY ILE CYS LYS TRP GLU GLU GLY SER PRO THR          
SEQRES  34 A  550  PRO VAL LEU HIS VAL GLY TRP ALA THR PHE LEU VAL GLN          
SEQRES  35 A  550  SER LEU GLY ARG PHE GLU GLY GLN VAL ARG GLN LYS VAL          
SEQRES  36 A  550  ARG ILE VAL SER GLY THR VAL ALA GLY THR ALA ARG GLY          
SEQRES  37 A  550  PRO GLU GLY GLY SER THR ALA GLN VAL PRO ALA PRO THR          
SEQRES  38 A  550  ALA SER PRO PRO PRO GLU GLY PRO VAL LEU THR PHE GLN          
SEQRES  39 A  550  SER GLU LYS MET LYS GLY MET LYS GLU LEU LEU VAL ALA          
SEQRES  40 A  550  THR LYS ILE ASN SER SER ALA ILE LYS LEU GLN LEU THR          
SEQRES  41 A  550  ALA GLN SER GLN VAL GLN MET LYS LYS GLN LYS VAL SER          
SEQRES  42 A  550  THR PRO SER ASP TYR THR LEU SER PHE LEU LYS ARG GLN          
SEQRES  43 A  550  ARG LYS GLY LEU                                              
SEQRES   1 B    9  ACE ARG TRP 1E3 PHE PRO ALA ARG PRO                          
HET    ACE  B   5       3                                                       
HET    1E3  B   8      12                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     1E3 (2S)-2,9-DIAMINONONANOIC ACID                                    
FORMUL   2  ACE    C2 H4 O                                                      
FORMUL   2  1E3    C9 H20 N2 O2                                                 
HELIX    1   1 LYS A    4  THR A    9  1                                   6    
HELIX    2   2 SER A   15  LEU A   27  1                                  13    
HELIX    3   3 ASP A   33  VAL A   50  1                                  18    
HELIX    4   4 ASP A   82  GLY A   99  1                                  18    
HELIX    5   5 ASP A  102  TYR A  106  5                                   5    
HELIX    6   6 SER A  114  SER A  128  1                                  15    
HELIX    7   7 SER A  142  THR A  150  1                                   9    
HELIX    8   8 ASP A  153  GLY A  169  1                                  17    
HELIX    9   9 GLY A  187  GLU A  191  5                                   5    
HELIX   10  10 VAL A  211  GLU A  217  1                                   7    
HELIX   11  11 TYR A  222  SER A  226  5                                   5    
HELIX   12  12 ASP A  231  ALA A  242  1                                  12    
HELIX   13  13 SER A  253  LEU A  270  1                                  18    
HELIX   14  14 TYR A  276  GLU A  290  1                                  15    
HELIX   15  15 ASP A  297  ARG A  314  1                                  18    
HELIX   16  16 ILE A  318  ASN A  331  1                                  14    
HELIX   17  17 ASN A  333  GLN A  349  1                                  17    
HELIX   18  18 CYS A  354  GLU A  356  5                                   3    
HELIX   19  19 ASP A  357  ASP A  370  1                                  14    
HELIX   20  20 ASP A  370  LEU A  383  1                                  14    
HELIX   21  21 ASP A  406  GLU A  425  1                                  20    
HELIX   22  22 HIS A  433  GLY A  445  1                                  13    
HELIX   23  23 SER A  555  GLY A  560  1                                   6    
HELIX   24  24 MET A  561  LYS A  562  5                                   2    
HELIX   25  25 GLU A  563  ALA A  567  5                                   5    
HELIX   26  26 ASN A  571  THR A  580  1                                  10    
SHEET    1   A 2 PHE A  63  PRO A  67  0                                        
SHEET    2   A 2 LEU A  75  PRO A  79 -1  O  THR A  76   N  SER A  66           
SHEET    1   B 4 GLN A 192  ALA A 194  0                                        
SHEET    2   B 4 ALA A 182  PHE A 186 -1  N  PHE A 186   O  GLN A 192           
SHEET    3   B 4 HIS A 174  LEU A 177 -1  N  ALA A 176   O  TRP A 183           
SHEET    4   B 4 MET A 228  ARG A 229 -1  O  MET A 228   N  LEU A 177           
LINK         C   ACE B   5                 N   ARG B   6     1555   1555  1.27  
LINK         C   1E3 B   8                 N   PHE B   9     1555   1555  1.26  
LINK         NAA 1E3 B   8                 C   PRO B  13     1555   1555  1.38  
LINK         C   TRP B   7                 N   1E3 B   8     1555   1555  1.34  
CISPEP   1 PHE A   11    PRO A   12          0        -4.14                     
CRYST1  141.379  141.379   92.879  90.00  90.00  90.00 P 41 21 2     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      0.007073  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007073  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010767        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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