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Database: PDB
Entry: 2RR2
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Original site: 2RR2 
HEADER    RECEPTOR                                26-FEB-10   2RR2              
TITLE     STRUCTURE OF O-FUCOSYLATED EPIDERMAL GROWTH FACTOR-LIKE REPEAT 12 OF  
TITLE    2 MOUSE NOTCH-1 RECEPTOR                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1;                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: EXTRACELLULAR DOMAIN EGF-LIKE REPEAT 12;                   
COMPND   5 SYNONYM: NOTCH 1, MOTCH A, MT14, P300;                               
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   4 ORGANISM_COMMON: MOUSE;                                              
SOURCE   5 ORGANISM_TAXID: 10090;                                               
SOURCE   6 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
KEYWDS    NOTCH, GLYCOPEPTIDE, O-LINKED FUCOSE, FRINGE, EGF-LIKE DOMAIN,        
KEYWDS   2 ACTIVATOR, ANK REPEAT, CELL MEMBRANE, DEVELOPMENTAL PROTEIN,         
KEYWDS   3 DIFFERENTIATION, DISULFIDE BOND, GLYCOPROTEIN, METAL-BINDING, NOTCH  
KEYWDS   4 SIGNALING PATHWAY, NUCLEUS, PHOSPHOPROTEIN, RECEPTOR, TRANSCRIPTION, 
KEYWDS   5 TRANSCRIPTION REGULATION, TRANSMEMBRANE                              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    K.HOSOGUCHI,K.SHIMIZU,N.FUJITANI,S.NISHIMURA                          
REVDAT   2   03-NOV-10 2RR2    1       JRNL                                     
REVDAT   1   13-OCT-10 2RR2    0                                                
JRNL        AUTH   K.HIRUMA-SHIMIZU,K.HOSOGUCHI,Y.LIU,N.FUJITANI,T.OHTA,        
JRNL        AUTH 2 H.HINOU,T.MATSUSHITA,H.SHIMIZU,T.FEIZI,S.NISHIMURA           
JRNL        TITL   CHEMICAL SYNTHESIS, FOLDING, AND STRUCTURAL INSIGHTS INTO    
JRNL        TITL 2 O-FUCOSYLATED EPIDERMAL GROWTH FACTOR-LIKE REPEAT 12 OF      
JRNL        TITL 3 MOUSE NOTCH-1 RECEPTOR                                       
JRNL        REF    J.AM.CHEM.SOC.                V. 132 14857 2010              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   20883017                                                     
JRNL        DOI    10.1021/JA105216U                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,    
REMARK   3  JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: SUGAR RING WAS FIXED IN CHAIR             
REMARK   3  CONFORMATION.                                                       
REMARK   4                                                                      
REMARK   4 2RR2 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 10-MAR-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB150183.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300                                
REMARK 210  PH                             : 5.3                                
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.67MM NEUROGENIC LOCUS NOTCH      
REMARK 210                                   HOMOLOG PROTEIN 1; 0.67MM ALPHA-L  
REMARK 210                                   -FUCOSE; 90% H2O/10% D2O; 0.67MM   
REMARK 210                                   NEUROGENIC LOCUS NOTCH HOMOLOG     
REMARK 210                                   PROTEIN 1; 0.67MM ALPHA-L-FUCOSE;  
REMARK 210                                   100% D2O                           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D DQF-COSY; 2D 1H-1H NOESY; 2D    
REMARK 210                                   1H-1H TOCSY                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY,            
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING A COMBINATION NOE AND     
REMARK 210  D2O EXCHANGE EXPERIMENT.                                            
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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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 ASN A   3       86.99     60.57                                   
REMARK 500  1 SER A   7       52.56   -141.98                                   
REMARK 500  1 ASN A   8      118.32     61.62                                   
REMARK 500  1 GLN A  11       44.06    -91.74                                   
REMARK 500  1 ASP A  13       39.25    -90.02                                   
REMARK 500  1 LEU A  17       80.38   -172.20                                   
REMARK 500  1 ILE A  20       70.58    -68.87                                   
REMARK 500  1 PHE A  23      103.17   -176.00                                   
REMARK 500  1 CYS A  27     -167.64    -60.79                                   
REMARK 500  1 PRO A  29       93.97    -55.65                                   
REMARK 500  1 CYS A  36       75.97     46.91                                   
REMARK 500  2 VAL A   2       79.93   -100.33                                   
REMARK 500  2 ASN A   3      -46.11   -160.47                                   
REMARK 500  2 SER A   7       52.66   -143.39                                   
REMARK 500  2 ASN A   8      119.63     62.29                                   
REMARK 500  2 GLN A  11       43.76    -91.82                                   
REMARK 500  2 ASP A  13       38.49    -89.85                                   
REMARK 500  2 LEU A  17       66.69   -157.29                                   
REMARK 500  2 ILE A  20      103.98    -56.30                                   
REMARK 500  2 PHE A  23      113.71   -177.54                                   
REMARK 500  2 CYS A  27     -168.01    -59.26                                   
REMARK 500  2 PRO A  29       95.27    -50.73                                   
REMARK 500  2 CYS A  36       98.17     52.09                                   
REMARK 500  2 GLU A  37      -39.51   -166.71                                   
REMARK 500  3 GLU A   4       42.55   -100.27                                   
REMARK 500  3 ASN A   8      107.15    -52.34                                   
REMARK 500  3 GLN A  11       42.57    -96.02                                   
REMARK 500  3 ASP A  13       41.33    -89.94                                   
REMARK 500  3 ILE A  20       85.28     52.70                                   
REMARK 500  3 CYS A  36      104.59     57.85                                   
REMARK 500  3 GLU A  37      -33.88   -168.28                                   
REMARK 500  4 ASN A   8      108.15    -54.38                                   
REMARK 500  4 GLN A  11       43.14    -96.75                                   
REMARK 500  4 ASP A  13       38.25    -91.02                                   
REMARK 500  4 PRO A  29       88.82    -53.22                                   
REMARK 500  4 CYS A  36      102.56     56.33                                   
REMARK 500  4 GLU A  37      -34.43   -177.67                                   
REMARK 500  5 GLN A  11       43.85    -92.29                                   
REMARK 500  5 ASP A  13       44.62    -89.83                                   
REMARK 500  5 CYS A  36       97.27     47.48                                   
REMARK 500  5 GLU A  37      -35.88   -173.92                                   
REMARK 500  6 SER A   7       55.42   -144.20                                   
REMARK 500  6 ASN A   8      114.76     61.38                                   
REMARK 500  6 GLN A  11       44.84    -92.36                                   
REMARK 500  6 ASP A  13       37.88    -89.84                                   
REMARK 500  6 LEU A  17       61.99   -110.26                                   
REMARK 500  6 ILE A  20      105.91    -58.82                                   
REMARK 500  6 CYS A  36       97.07     50.43                                   
REMARK 500  6 GLU A  37      -33.71   -171.74                                   
REMARK 500  7 VAL A   2       79.22   -113.51                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     168 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 DETERMINATION METHOD: AUTHOR DETERMINED                              
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FUC A 39                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1TOZ   RELATED DB: PDB                                   
REMARK 900 HUMAN NOTCH-1 LIGAND BINDING REGION                                  
REMARK 900 RELATED ID: 2JOA   RELATED DB: PDB                                   
REMARK 900 THE PDZ DOMAINS OF HUMAN HTRA1 AND HTRA3                             
REMARK 900 RELATED ID: 2RQZ   RELATED DB: PDB                                   
REMARK 900 SUGAR MODIFIED EPIDERMAL GROWTH FACTOR-LIKE REPEAT 12 OF             
REMARK 900 MOUSE NOTCH-1 RECEPTOR                                               
REMARK 900 RELATED ID: 2RR0   RELATED DB: PDB                                   
REMARK 900 EPIDERMAL GROWTH FACTOR-LIKE REPEAT 12 OF MOUSE NOTCH-1              
REMARK 900 RECEPTOR                                                             
DBREF  2RR2 A    1    38  UNP    Q01705   NOTC1_MOUSE    452    489             
SEQRES   1 A   38  ASP VAL ASN GLU CYS ILE SER ASN PRO CYS GLN ASN ASP          
SEQRES   2 A   38  ALA THR CYS LEU ASP GLN ILE GLY GLU PHE GLN CYS ILE          
SEQRES   3 A   38  CYS MET PRO GLY TYR GLU GLY VAL TYR CYS GLU ILE              
MODRES 2RR2 THR A   15  THR  GLYCOSYLATION SITE                                 
HET    FUC  A  39      21                                                       
HETNAM     FUC ALPHA-L-FUCOSE                                                   
FORMUL   2  FUC    C6 H12 O5                                                    
SHEET    1   A 2 THR A  15  ASP A  18  0                                        
SHEET    2   A 2 PHE A  23  ILE A  26 -1  O  ILE A  26   N  THR A  15           
SSBOND   1 CYS A    5    CYS A   16                          1555   1555  2.03  
SSBOND   2 CYS A   10    CYS A   25                          1555   1555  2.03  
SSBOND   3 CYS A   27    CYS A   36                          1555   1555  2.03  
LINK         OG1 THR A  15                 C1  FUC A  39     1555   1555  1.38  
SITE     1 AC1  3 THR A  15  ILE A  26  CYS A  27                               
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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