GenomeNet

Database: PDB
Entry: 2LEN
LinkDB: 2LEN
Original site: 2LEN 
HEADER    HYDROLASE                               19-JUN-11   2LEN              
TITLE     SOLUTION STRUCTURE OF UCHL1 S18Y VARIANT                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN CARBOXYL-TERMINAL HYDROLASE ISOZYME L1;          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: UCH-L1, NEURON CYTOPLASMIC PROTEIN 9.5, PGP 9.5, PGP9.5,    
COMPND   5 UBIQUITIN THIOESTERASE L1;                                           
COMPND   6 EC: 3.4.19.12;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: UCHL1;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ROSETTA BL21;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET22B                                     
KEYWDS    HYDROLASE                                                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    H.TSE                                                                 
REVDAT   1   20-JUN-12 2LEN    0                                                
JRNL        AUTH   H.TSE,K.SZE,H.HU                                             
JRNL        TITL   BACKBONE AND SIDE-CHAIN (1)H, (15)N AND (13)C RESONANCE      
JRNL        TITL 2 ASSIGNMENTS OF S18Y MUTANT OF UBIQUITIN CARBOXY-TERMINAL     
JRNL        TITL 3 HYDROLASE L1                                                 
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
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 KOLLM                             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LEN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 24-JUN-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB102300.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 100                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.7-0.8MM [U-99% 13C; U-99% 15N]   
REMARK 210                                   UCHL1 S18Y VARIANT-1, 20MM SODIUM  
REMARK 210                                   PHOSPHATE-2, 100MM SODIUM          
REMARK 210                                   CHLORIDE-3, 3MM DTT-4, 90% H2O-5,  
REMARK 210                                   10% D2O-6, 90% H2O/10% D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D CBCA(CO)NH; 3D HNCO; 3D HNCA;   
REMARK 210                                   3D HNCACB; 3D HBHA(CO)NH; 3D       
REMARK 210                                   HN(CO)CA; 3D HCCH-TOCSY; 3D        
REMARK 210                                   HN(CA)CO; 3D HCCH-COSY; 3D 1H-15N  
REMARK 210                                   NOESY; 3D 1H-13C NOESY ALIPHATIC;  
REMARK 210                                   3D 1H-13C NOESY AROMATIC; 3D 1H-   
REMARK 210                                   15N 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                 : XWINNMR, SPARKY, CYANA, TALOS      
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
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: 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: 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: 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 12 ARG A  63   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 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  1 LYS A  71       48.37     39.77                                   
REMARK 500  1 MET A  82     -163.23   -128.46                                   
REMARK 500  1 LYS A  83      -50.67   -123.34                                   
REMARK 500  1 SER A  89       87.82    -69.96                                   
REMARK 500  1 ASP A 110       98.96    -57.28                                   
REMARK 500  1 SER A 112       90.56    -68.68                                   
REMARK 500  1 ASN A 159      -70.45   -128.49                                   
REMARK 500  1 ASP A 169       16.21     56.39                                   
REMARK 500  1 GLU A 211       13.59    -67.61                                   
REMARK 500  2 ILE A   8      102.49    -57.37                                   
REMARK 500  2 GLU A 137      -65.95   -123.49                                   
REMARK 500  2 ASP A 169       17.28     55.77                                   
REMARK 500  2 GLU A 211       15.96    -67.49                                   
REMARK 500  2 HIS A 228       50.54   -145.13                                   
REMARK 500  3 PRO A   5       99.18    -68.49                                   
REMARK 500  3 ASN A  88       28.96    -74.29                                   
REMARK 500  3 SER A  89       85.52    -65.12                                   
REMARK 500  3 SER A 112       93.40    -62.01                                   
REMARK 500  3 GLU A 137      -63.86   -131.42                                   
REMARK 500  3 ASP A 169       15.92     56.53                                   
REMARK 500  3 LEU A 175       64.79   -107.69                                   
REMARK 500  3 PRO A 180       49.82    -78.71                                   
REMARK 500  3 ALA A 222      -96.23    -84.32                                   
REMARK 500  4 CYS A  90       95.20    -59.94                                   
REMARK 500  4 SER A 112       85.95    -66.61                                   
REMARK 500  4 GLU A 137      -62.49    -91.10                                   
REMARK 500  4 ASP A 169       18.76     54.13                                   
REMARK 500  4 PRO A 180       26.89    -76.46                                   
REMARK 500  5 SER A  89       97.82    -53.13                                   
REMARK 500  5 SER A 112      103.83    -59.35                                   
REMARK 500  5 GLU A 137      -60.26   -103.98                                   
REMARK 500  5 LEU A 175       70.01   -115.42                                   
REMARK 500  5 GLU A 211       78.53     58.96                                   
REMARK 500  5 HIS A 226       95.93    -64.85                                   
REMARK 500  6 ASN A  88       27.18    -73.18                                   
REMARK 500  6 SER A  89       90.43    -61.81                                   
REMARK 500  6 LEU A 106       96.40    -65.90                                   
REMARK 500  6 GLU A 137      -56.98   -128.05                                   
REMARK 500  6 ASP A 169       13.13     59.16                                   
REMARK 500  6 ASN A 184       99.35    -67.46                                   
REMARK 500  7 LEU A 106       90.35    -68.70                                   
REMARK 500  7 SER A 112       96.59    -67.58                                   
REMARK 500  7 MET A 124     -109.04    -93.08                                   
REMARK 500  7 GLU A 137      -55.78   -131.75                                   
REMARK 500  7 ARG A 213       70.83     38.52                                   
REMARK 500  7 ALA A 223      108.84    -60.00                                   
REMARK 500  8 ASP A 110       96.96    -65.02                                   
REMARK 500  8 GLU A 137      -70.78   -112.41                                   
REMARK 500  8 ASP A 169       18.91     55.38                                   
REMARK 500  8 VAL A 212     -169.94   -128.65                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     129 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500 19 ARG A 129         0.09    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3IFW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3KVF   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3KW5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3IRT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2ETL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 17260   RELATED DB: BMRB                                 
DBREF  2LEN A    1   223  UNP    P09936   UCHL1_HUMAN      1    223             
SEQADV 2LEN TYR A   18  UNP  P09936    SER    18 ENGINEERED MUTATION            
SEQADV 2LEN LEU A  224  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN GLU A  225  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  226  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  227  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  228  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  229  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  230  UNP  P09936              EXPRESSION TAG                 
SEQADV 2LEN HIS A  231  UNP  P09936              EXPRESSION TAG                 
SEQRES   1 A  231  MET GLN LEU LYS PRO MET GLU ILE ASN PRO GLU MET LEU          
SEQRES   2 A  231  ASN LYS VAL LEU TYR ARG LEU GLY VAL ALA GLY GLN TRP          
SEQRES   3 A  231  ARG PHE VAL ASP VAL LEU GLY LEU GLU GLU GLU SER LEU          
SEQRES   4 A  231  GLY SER VAL PRO ALA PRO ALA CYS ALA LEU LEU LEU LEU          
SEQRES   5 A  231  PHE PRO LEU THR ALA GLN HIS GLU ASN PHE ARG LYS LYS          
SEQRES   6 A  231  GLN ILE GLU GLU LEU LYS GLY GLN GLU VAL SER PRO LYS          
SEQRES   7 A  231  VAL TYR PHE MET LYS GLN THR ILE GLY ASN SER CYS GLY          
SEQRES   8 A  231  THR ILE GLY LEU ILE HIS ALA VAL ALA ASN ASN GLN ASP          
SEQRES   9 A  231  LYS LEU GLY PHE GLU ASP GLY SER VAL LEU LYS GLN PHE          
SEQRES  10 A  231  LEU SER GLU THR GLU LYS MET SER PRO GLU ASP ARG ALA          
SEQRES  11 A  231  LYS CYS PHE GLU LYS ASN GLU ALA ILE GLN ALA ALA HIS          
SEQRES  12 A  231  ASP ALA VAL ALA GLN GLU GLY GLN CYS ARG VAL ASP ASP          
SEQRES  13 A  231  LYS VAL ASN PHE HIS PHE ILE LEU PHE ASN ASN VAL ASP          
SEQRES  14 A  231  GLY HIS LEU TYR GLU LEU ASP GLY ARG MET PRO PHE PRO          
SEQRES  15 A  231  VAL ASN HIS GLY ALA SER SER GLU ASP THR LEU LEU LYS          
SEQRES  16 A  231  ASP ALA ALA LYS VAL CYS ARG GLU PHE THR GLU ARG GLU          
SEQRES  17 A  231  GLN GLY GLU VAL ARG PHE SER ALA VAL ALA LEU CYS LYS          
SEQRES  18 A  231  ALA ALA LEU GLU HIS HIS HIS HIS HIS HIS                      
HELIX    1   1 ASN A    9  LEU A   20  1                                  12    
HELIX    2   2 GLU A   35  GLY A   40  1                                   6    
HELIX    3   3 THR A   56  LEU A   70  1                                  15    
HELIX    4   4 GLY A   91  ASN A  102  1                                  12    
HELIX    5   5 SER A  112  GLU A  122  1                                  11    
HELIX    6   6 SER A  125  GLU A  134  1                                  10    
HELIX    7   7 GLU A  137  GLY A  150  1                                  14    
HELIX    8   8 SER A  189  ASP A  191  5                                   3    
HELIX    9   9 THR A  192  GLU A  208  1                                  17    
HELIX   10  10 GLY A  210  PHE A  214  5                                   5    
SHEET    1   A 6 TRP A  26  VAL A  29  0                                        
SHEET    2   A 6 SER A 215  LYS A 221 -1  O  ALA A 218   N  VAL A  29           
SHEET    3   A 6 CYS A  47  PHE A  53 -1  N  LEU A  50   O  VAL A 217           
SHEET    4   A 6 HIS A 161  VAL A 168 -1  O  PHE A 165   N  LEU A  49           
SHEET    5   A 6 HIS A 171  ASP A 176 -1  O  TYR A 173   N  ASN A 166           
SHEET    6   A 6 VAL A 183  ASN A 184 -1  O  VAL A 183   N  GLU A 174           
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                                                                             
DBGET integrated database retrieval system