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Database: PDB
Entry: 5ZGG
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Original site: 5ZGG 
HEADER    MEMBRANE PROTEIN                        08-MAR-18   5ZGG              
TITLE     NMR STRUCTURE OF P75NTR TRANSMEMBRANE DOMAIN IN COMPLEX WITH NSC49652 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TUMOR NECROSIS FACTOR RECEPTOR SUPERFAMILY MEMBER 16;      
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: P75NTR TMD, GP80-LNGFR,LOW AFFINITY NEUROTROPHIN RECEPTOR   
COMPND   5 P75NTR,LOW-AFFINITY NERVE GROWTH FACTOR RECEPTOR,NGF RECEPTOR,P75    
COMPND   6 ICD;                                                                 
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: NGFR, TNFRSF16;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: SOLUBL21                                   
KEYWDS    TRANSMEMBRANE, COMPLEX, MEMBRANE PROTEIN                              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    Z.LIN,C.IBANEZ                                                        
REVDAT   2   25-SEP-19 5ZGG    1       JRNL   REMARK                            
REVDAT   1   13-MAR-19 5ZGG    0                                                
JRNL        AUTH   E.T.H.GOH,Z.LIN,B.Y.AHN,V.LOPES-RODRIGUES,N.H.DANG,S.SALIM,  
JRNL        AUTH 2 B.BERGER,B.DYMOCK,D.L.SENGER,C.F.IBANEZ                      
JRNL        TITL   A SMALL MOLECULE TARGETING THE TRANSMEMBRANE DOMAIN OF DEATH 
JRNL        TITL 2 RECEPTOR P75NTRINDUCES MELANOMA CELL DEATH AND REDUCES TUMOR 
JRNL        TITL 3 GROWTH.                                                      
JRNL        REF    CELL CHEM BIOL                V.  25  1485 2018              
JRNL        REFN                   ESSN 2451-9456                               
JRNL        PMID   30293939                                                     
JRNL        DOI    10.1016/J.CHEMBIOL.2018.09.007                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER                                                
REMARK   3   AUTHORS     : CASE, DARDEN, CHEATHAM III, SIMMERLING, WANG,        
REMARK   3                 DUKE, LUO, ... AND KOLLMAN                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5ZGG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 14-MAR-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300006967.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : 20                                 
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 0.8 MM [U-99% 13C; U-99% 15N]      
REMARK 210                                   P75NTR TMD, 3.9 MM 4809F6, 100     
REMARK 210                                   MM [U-98% 2H] DPC, 5 % [U-99.9%    
REMARK 210                                   2H] DMSO, 90% H2O/10% D2O          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 2D 1H-13C HSQC          
REMARK 210                                   AROMATIC; 3D HNCA; 3D HN(CO)CA;    
REMARK 210                                   3D HCCH-TOCSY; 2D TOCSY; 3D        
REMARK 210                                   NOESY; 2D 1H-13C FILTERED NOESY    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, NMRVIEW, CYANA            
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500  1 THR A 248      -45.92   -140.24                                   
REMARK 500  1 THR B 248      -42.58   -141.39                                   
REMARK 500  1 LEU B 251       25.73    -74.72                                   
REMARK 500  2 THR A 248      -37.09   -140.94                                   
REMARK 500  2 THR B 248      -39.47   -156.46                                   
REMARK 500  3 THR A 248      -44.95   -139.81                                   
REMARK 500  3 THR B 248      -40.46   -140.18                                   
REMARK 500  3 LEU B 251       27.63    -76.16                                   
REMARK 500  4 THR A 248      -37.48   -146.11                                   
REMARK 500  4 THR B 248      -35.95   -150.98                                   
REMARK 500  5 THR A 248      -44.56   -139.61                                   
REMARK 500  5 LEU A 251       20.97    -77.36                                   
REMARK 500  5 THR B 248      -38.25   -145.09                                   
REMARK 500  6 THR A 248      -41.33   -141.94                                   
REMARK 500  6 THR B 248      -38.90   -149.26                                   
REMARK 500  6 LEU B 251       24.42    -74.72                                   
REMARK 500  7 THR A 248      -44.17   -142.35                                   
REMARK 500  7 THR B 247       56.87   -146.81                                   
REMARK 500  7 THR B 248      -41.29   -149.98                                   
REMARK 500  7 LEU B 251       29.22    -76.12                                   
REMARK 500  8 THR A 248      -36.58   -146.52                                   
REMARK 500  8 LEU B 251       25.35    -79.32                                   
REMARK 500  9 THR A 248      -38.71   -146.70                                   
REMARK 500  9 THR B 248      -42.42   -145.56                                   
REMARK 500 10 THR A 248      -38.11   -142.86                                   
REMARK 500 10 THR B 248      -45.05   -133.22                                   
REMARK 500 10 LEU B 251       20.05    -56.98                                   
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 9F6 B 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 36172   RELATED DB: BMRB                                 
REMARK 900 NMR STRUCTURE OF P75NTR TRANSMEMBRANE DOMAIN IN COMPLEX WITH 4809F6  
DBREF  5ZGG A  244   277  UNP    P08138   TNR16_HUMAN    244    277             
DBREF  5ZGG B  244   277  UNP    P08138   TNR16_HUMAN    244    277             
SEQRES   1 A   34  THR ARG GLY THR THR ASP ASN LEU ILE PRO VAL TYR CYS          
SEQRES   2 A   34  SER ILE LEU ALA ALA VAL VAL VAL GLY LEU VAL ALA TYR          
SEQRES   3 A   34  ILE ALA PHE LYS ARG TRP ASN SER                              
SEQRES   1 B   34  THR ARG GLY THR THR ASP ASN LEU ILE PRO VAL TYR CYS          
SEQRES   2 B   34  SER ILE LEU ALA ALA VAL VAL VAL GLY LEU VAL ALA TYR          
SEQRES   3 B   34  ILE ALA PHE LYS ARG TRP ASN SER                              
HET    9F6  B 301      27                                                       
HETNAM     9F6 (2E)-1-(2-HYDROXYPHENYL)-3-(PYRIDIN-3-YL)PROP-2-EN-1-            
HETNAM   2 9F6  ONE                                                             
FORMUL   3  9F6    C14 H11 N O2                                                 
HELIX    1 AA1 LEU A  251  SER A  277  1                                  27    
HELIX    2 AA2 LEU B  251  SER B  277  1                                  27    
SSBOND   1 CYS A  256    CYS B  256                          1555   1555  2.02  
SITE     1 AC1  4 PRO A 253  ILE B 252  PRO B 253  CYS B 256                    
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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