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Database: PDB
Entry: 4APD
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Original site: 4APD 
HEADER    HORMONE                                 02-APR-12   4APD              
TITLE     LIRAGLUTIDE                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LIRAGLUTIDE;                                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: GLUCAGON-LIKE PEPTIDE 1(7-37);                              
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 OTHER_DETAILS: LIRAGLUTIDE IS A HUMAN GLP-1 ANALOG                   
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;                         
SOURCE   6 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 4932                                        
KEYWDS    HORMONE, GLUCAGON, GLUCAGON LIKE PEPTIDE-1 ANALOG                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    S.LUDVIGSEN,D.B.STEENSGAARD,J.K.THOMSEN,H.STRAUSS,M.NORMANN           
REVDAT   2   29-JAN-14 4APD    1       COMPND SOURCE DBREF  SEQADV              
REVDAT   1   10-JUL-13 4APD    0                                                
JRNL        AUTH   D.B.STEENSGAARD,J.K.THOMSEN,H.STRAUSS,M.NORMANN,S.LUDVIGSEN  
JRNL        TITL   LIRAGLUTIDE                                                  
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XPLOR 3.1, CNX                                       
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ,         
REMARK   3               : RICE,SIMONSON,WARREN                                 
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4620                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 700                                     
REMARK   3   SOLVENT ATOMS            : 0                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4APD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-APR-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-51960.                                       
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300.0                              
REMARK 210  PH                             : 7.9                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1.0 ATM                            
REMARK 210  SAMPLE CONTENTS                : 10% D2O /  90% H2O                 
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY; TOCSY                       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : PRONTO, XPLOR, CNX                 
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 20                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATION          
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: TOCSY AND NOESY DATA FOR ASSIGMENT AND MODEL                 
REMARK 210  BUILDING. STRUCTURE IS COMPOSED OF 2 HELICES WHICH ARE              
REMARK 210  POORLY ORIENTED RELATIVE TO EACH OTHER                              
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 PHE A  12      -47.63   -169.95                                   
REMARK 500  1 GLN A  23      -78.89    -90.33                                   
REMARK 500  1 ALA A  25      -73.55    -54.29                                   
REMARK 500  1 ARG A  34       55.27   -106.19                                   
REMARK 500  1 ARG A  36       38.38   -161.01                                   
REMARK 500  2 PHE A  12      -42.20   -138.71                                   
REMARK 500  2 LEU A  20      -76.82    -72.01                                   
REMARK 500  2 GLU A  21      -73.40   -147.72                                   
REMARK 500  2 ARG A  34       78.19   -112.39                                   
REMARK 500  3 GLU A  21      121.04   -174.63                                   
REMARK 500  4 PHE A  12      -43.12   -135.30                                   
REMARK 500  5 PHE A  12      -84.21   -163.71                                   
REMARK 500  5 THR A  13      -71.08    -94.70                                   
REMARK 500  5 LEU A  20       69.98    -68.79                                   
REMARK 500  5 GLU A  21      -74.73   -123.23                                   
REMARK 500  5 ARG A  34      -75.25   -110.30                                   
REMARK 500  6 PHE A  12      -59.26   -158.91                                   
REMARK 500  6 SER A  18      -60.54    -90.42                                   
REMARK 500  6 GLU A  21      160.85     60.26                                   
REMARK 500  7 PHE A  12      -41.75   -170.19                                   
REMARK 500  7 GLU A  21      -67.85     69.06                                   
REMARK 500  7 LYS A  26      -32.15    -38.74                                   
REMARK 500  7 ARG A  34       70.86   -109.04                                   
REMARK 500  8 PHE A  12      -42.31   -169.96                                   
REMARK 500  8 ARG A  36       34.20    -98.66                                   
REMARK 500  9 THR A  11       91.19    -69.81                                   
REMARK 500  9 PHE A  12      -35.01   -155.66                                   
REMARK 500  9 ARG A  36      149.41   -172.15                                   
REMARK 500 10 PHE A  12      -42.10   -170.02                                   
REMARK 500 10 LEU A  20      -84.43    -76.00                                   
REMARK 500 10 GLU A  21      -63.65    169.60                                   
REMARK 500 10 ARG A  36       28.40     47.94                                   
REMARK 500 11 ALA A   8      109.70   -166.79                                   
REMARK 500 11 PHE A  12      -50.89   -165.42                                   
REMARK 500 11 GLU A  21      -78.99    -60.61                                   
REMARK 500 11 PHE A  28      -71.50    -53.80                                   
REMARK 500 11 ILE A  29      -19.26    -45.90                                   
REMARK 500 11 ARG A  36      -73.52     66.31                                   
REMARK 500 12 THR A  11     -175.46    -69.83                                   
REMARK 500 12 PHE A  12      -39.59   -170.12                                   
REMARK 500 12 LEU A  20     -177.99    -55.07                                   
REMARK 500 12 GLU A  21      -72.14   -135.44                                   
REMARK 500 12 ARG A  34       31.42    -98.52                                   
REMARK 500 12 ARG A  36      -70.58   -130.84                                   
REMARK 500 13 PHE A  12      -45.57   -137.12                                   
REMARK 500 13 GLU A  21       45.76    -96.27                                   
REMARK 500 13 ARG A  36      112.90     61.05                                   
REMARK 500 14 GLU A   9     -177.89    -69.97                                   
REMARK 500 14 PHE A  12      -42.36   -132.52                                   
REMARK 500 14 GLU A  21       83.18     44.04                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      69 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 LYS(GAMMA-GLU-PALMITOYL) (D6M): POSITION 26 IS                       
REMARK 600  LYSINE-GAMMA-GLU-PALMITOYL                                          
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED.                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE D6M A1038                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 IN POSITION 26 LYSINE IS MODIFIED WITH LYS(GAMMA-GLU-                
REMARK 999 PALMITOYL)                                                           
DBREF  4APD A    7    37  UNP    P01275   GLUC_HUMAN      98    128             
SEQADV 4APD ARG A   34  UNP  P01275    LYS   125 ENGINEERED MUTATION            
SEQRES   1 A   31  HIS ALA GLU GLY THR PHE THR SER ASP VAL SER SER TYR          
SEQRES   2 A   31  LEU GLU GLY GLN ALA ALA LYS GLU PHE ILE ALA TRP LEU          
SEQRES   3 A   31  VAL ARG GLY ARG GLY                                          
HET    D6M  A1038      63                                                       
HETNAM     D6M N-HEXADECANOYL-L-GLUTAMIC ACID                                   
FORMUL   2  D6M    C21 H39 N O5                                                 
HELIX    1   1 THR A   13  TYR A   19  1                                   7    
HELIX    2   2 ALA A   24  ARG A   34  1                                  11    
LINK         C07 D6M A1038                 NZ  LYS A  26     1555   1555  1.33  
SITE     1 AC1  7 ALA A  25  LYS A  26  PHE A  28  ILE A  29                    
SITE     2 AC1  7 TRP A  31  LEU A  32  VAL 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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