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Database: PDB
Entry: 1PB5
LinkDB: 1PB5
Original site: 1PB5 
HEADER    SIGNALING PROTEIN                       14-MAY-03   1PB5              
TITLE     NMR STRUCTURE OF A PROTOTYPE LNR MODULE FROM HUMAN NOTCH1             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1;                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FIRST LNR MODULE;                                          
COMPND   5 SYNONYM: NOTCH 1, HN1, TRANSLOCATION-ASSOCIATED NOTCH                
COMPND   6 PROTEIN TAN-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 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21DE3PLYSS;                              
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PMM                                       
KEYWDS    NOTCH SIGNALING, LIN12/NOTCH REPEAT, CALCIUM-BINDING DOMAIN,          
KEYWDS   2 PROTEIN MODULE, DISULFIDE BOND, SIGNALING PROTEIN                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    16                                                                    
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    D.VARDAR,C.L.NORTH,C.SANCHEZ-IRIZARRY,J.C.ASTER,S.C.BLACKLOW          
REVDAT   2   24-FEB-09 1PB5    1       VERSN                                    
REVDAT   1   17-JUN-03 1PB5    0                                                
JRNL        AUTH   D.VARDAR,C.L.NORTH,C.SANCHEZ-IRIZARRY,J.C.ASTER,             
JRNL        AUTH 2 S.C.BLACKLOW                                                 
JRNL        TITL   NUCLEAR MAGNETIC RESONANCE STRUCTURE OF A                    
JRNL        TITL 2 PROTOTYPE LIN12-NOTCH REPEAT MODULE FROM HUMAN               
JRNL        TITL 3 NOTCH1                                                       
JRNL        REF    BIOCHEMISTRY                  V.  42  7061 2003              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   12795601                                                     
JRNL        DOI    10.1021/BI034156Y                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1PB5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAY-03.                  
REMARK 100 THE RCSB ID CODE IS RCSB019211.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298; 283                           
REMARK 210  PH                             : 6.5; 7.0                           
REMARK 210  IONIC STRENGTH                 : 10MM CA2+; 10MM CA2+, 50MM         
REMARK 210                                   PIPES                              
REMARK 210  PRESSURE                       : AMBIENT; AMBIENT                   
REMARK 210  SAMPLE CONTENTS                : 1MM LNRA U-15N, 10MM CA2+,         
REMARK 210                                   0.5MM DSS PH 6.5; 1MM LNRA U-      
REMARK 210                                   15N,13C, 10MM CA2+, 0.5MM DSS      
REMARK 210                                   PH 6.5; 1.5MM LNRA U-15N,13C,      
REMARK 210                                   10 MM CA2+, 0.5MM DSS, 50 MM       
REMARK 210                                   DEUTERATED PIPES PH 7.0            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : HNCA, HNCOCA, 13C HSQC, 3D_        
REMARK 210                                   15N-SEPARATED TOCSY, 2D TOCSY,     
REMARK 210                                   15N-HSQC, 15N-HMQC-J               
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 500 MHZ, 400 MHZ          
REMARK 210  SPECTROMETER MODEL             : DMX, UNITY                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER, VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR, NMRPIPE, NMRVIEW          
REMARK 210                                   5.0.4, CNS 1.1                     
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, TORSION         
REMARK 210                                   ANGLE DYNAMICS, SIMULATED          
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 16                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : ALL CALCULATED STRUCTURES          
REMARK 210                                   SUBMITTED,STRUCTURES WITH THE      
REMARK 210                                   LOWEST ENERGY                      
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY                                                        
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 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 GLU A   2       87.01    -69.93                                   
REMARK 500  1 ALA A   3       16.78   -140.86                                   
REMARK 500  1 CYS A   4      145.02     61.56                                   
REMARK 500  1 VAL A  17     -139.35    -95.90                                   
REMARK 500  1 CYS A  18      109.04   -162.39                                   
REMARK 500  1 ASP A  30       28.14     46.43                                   
REMARK 500  2 ALA A   3       16.18   -140.25                                   
REMARK 500  2 CYS A   4      136.91     60.68                                   
REMARK 500  2 VAL A  17     -141.53    -96.10                                   
REMARK 500  2 CYS A  18      105.46   -162.06                                   
REMARK 500  2 ASP A  30       27.33     47.06                                   
REMARK 500  3 ALA A   3       16.86   -140.44                                   
REMARK 500  3 CYS A   4      139.95     61.68                                   
REMARK 500  3 VAL A  17     -141.98    -97.36                                   
REMARK 500  3 ASP A  30       23.58     48.20                                   
REMARK 500  4 GLU A   2       58.84   -102.05                                   
REMARK 500  4 ALA A   3       17.62   -140.41                                   
REMARK 500  4 CYS A   4      136.08     61.38                                   
REMARK 500  4 VAL A  17     -141.48    -97.26                                   
REMARK 500  4 CYS A  18      105.67   -161.03                                   
REMARK 500  4 ASP A  30       23.30     48.80                                   
REMARK 500  5 ALA A   3       16.78   -140.37                                   
REMARK 500  5 CYS A   4      138.63     61.30                                   
REMARK 500  5 VAL A  17     -141.65    -97.36                                   
REMARK 500  5 ASP A  30       23.85     47.91                                   
REMARK 500  6 ALA A   3       17.12   -140.68                                   
REMARK 500  6 CYS A   4      145.64     62.02                                   
REMARK 500  6 VAL A  17     -141.43    -95.94                                   
REMARK 500  6 CYS A  18      105.72   -160.94                                   
REMARK 500  6 ASP A  30       23.83     47.86                                   
REMARK 500  7 ALA A   3       17.46   -140.41                                   
REMARK 500  7 CYS A   4      138.08     61.66                                   
REMARK 500  7 VAL A  17     -141.58    -95.74                                   
REMARK 500  7 CYS A  18      105.46   -161.85                                   
REMARK 500  7 ASP A  30       26.73     47.35                                   
REMARK 500  8 GLU A   2       44.88    -95.29                                   
REMARK 500  8 ALA A   3       18.67   -140.57                                   
REMARK 500  8 CYS A   4      137.17     61.89                                   
REMARK 500  8 VAL A  17     -139.79    -97.98                                   
REMARK 500  8 CYS A  18      105.89   -163.18                                   
REMARK 500  8 ASP A  30       28.12     46.11                                   
REMARK 500  9 GLU A   2       56.74    -99.53                                   
REMARK 500  9 ALA A   3       17.43   -140.67                                   
REMARK 500  9 CYS A   4      144.14     62.27                                   
REMARK 500  9 VAL A  17     -139.13    -97.95                                   
REMARK 500  9 CYS A  18      106.25   -162.58                                   
REMARK 500  9 ASP A  30       28.00     46.01                                   
REMARK 500 10 ALA A   3       16.87   -140.31                                   
REMARK 500 10 CYS A   4      138.59     61.07                                   
REMARK 500 10 VAL A  17     -139.07    -98.28                                   
REMARK 500 10 CYS A  18      106.26   -163.32                                   
REMARK 500 10 GLN A  21       -8.98    -57.24                                   
REMARK 500 10 ASP A  30       28.38     46.24                                   
REMARK 500 11 ALA A   3       17.01   -140.35                                   
REMARK 500 11 CYS A   4      138.35     61.36                                   
REMARK 500 11 VAL A  17     -139.10    -97.82                                   
REMARK 500 11 CYS A  18      106.82   -163.24                                   
REMARK 500 11 ASP A  30       28.16     46.76                                   
REMARK 500 12 GLU A   2       64.25   -101.06                                   
REMARK 500 12 ALA A   3       17.93   -140.39                                   
REMARK 500 12 CYS A   4      136.95     61.56                                   
REMARK 500 12 VAL A  17     -141.67    -97.55                                   
REMARK 500 12 ASP A  30       23.16     48.51                                   
REMARK 500 13 ALA A   3       16.89   -140.32                                   
REMARK 500 13 CYS A   4      134.13     61.58                                   
REMARK 500 13 VAL A  17     -139.02    -98.54                                   
REMARK 500 13 CYS A  18      106.35   -161.91                                   
REMARK 500 13 TRP A  29       43.50     70.26                                   
REMARK 500 13 ASP A  30       29.26     44.86                                   
REMARK 500 14 ALA A   3       16.48   -140.33                                   
REMARK 500 14 CYS A   4      142.10     61.58                                   
REMARK 500 14 VAL A  17     -141.31    -95.16                                   
REMARK 500 14 CYS A  18      105.82   -162.85                                   
REMARK 500 14 ASP A  30       26.19     47.27                                   
REMARK 500 15 ALA A   3       17.30   -140.52                                   
REMARK 500 15 CYS A   4      139.11     61.54                                   
REMARK 500 15 VAL A  17     -139.42    -97.72                                   
REMARK 500 15 CYS A  18      106.11   -163.80                                   
REMARK 500 15 ASP A  30       27.81     46.65                                   
REMARK 500 16 ALA A   3       17.26   -140.31                                   
REMARK 500 16 CYS A   4      138.05     61.19                                   
REMARK 500 16 VAL A  17     -139.61    -97.83                                   
REMARK 500 16 CYS A  18      106.15   -163.15                                   
REMARK 500 16 ASP A  30       28.39     46.10                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  CA A 501  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  30   OD1                                                    
REMARK 620 2 ASP A  30   OD2  44.1                                              
REMARK 620 3 ASP A  12   O    62.9 105.2                                        
REMARK 620 4 ASN A  15   OD1 129.3 170.9  70.8                                  
REMARK 620 5 ASP A  33   OD2  80.9 106.1  71.1  65.0                            
REMARK 620 6 CYS A  18   N   125.9  83.9 146.1 104.0 138.7                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 501                  
DBREF  1PB5 A    1    35  UNP    P46531   NOTC1_HUMAN   1447   1481             
SEQRES   1 A   35  GLU GLU ALA CYS GLU LEU PRO GLU CYS GLN GLU ASP ALA          
SEQRES   2 A   35  GLY ASN LYS VAL CYS SER LEU GLN CYS ASN ASN HIS ALA          
SEQRES   3 A   35  CYS GLY TRP ASP GLY GLY ASP CYS SER                          
HET     CA  A 501       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    CA 2+                                                        
HELIX    1   1 GLU A    8  ALA A   13  1                                   6    
HELIX    2   2 GLY A   28  ASP A   33  5                                   6    
SSBOND   1 CYS A    4    CYS A   27                          1555   1555  2.03  
SSBOND   2 CYS A    9    CYS A   22                          1555   1555  2.03  
SSBOND   3 CYS A   18    CYS A   34                          1555   1555  2.03  
LINK        CA    CA A 501                 OD1 ASP A  30     1555   1555  2.90  
LINK        CA    CA A 501                 OD2 ASP A  30     1555   1555  2.95  
LINK        CA    CA A 501                 O   ASP A  12     1555   1555  3.09  
LINK        CA    CA A 501                 OD1 ASN A  15     1555   1555  2.31  
LINK        CA    CA A 501                 OD2 ASP A  33     1555   1555  2.16  
LINK        CA    CA A 501                 N   CYS A  18     1555   1555  3.23  
SITE     1 AC1  6 ASP A  12  ASN A  15  VAL A  17  CYS A  18                    
SITE     2 AC1  6 ASP A  30  ASP A  33                                          
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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