Header list of 1w4u.pdb file
Complete list - r 19 2 Bytes
HEADER LIGASE 29-JUL-04 1W4U
TITLE NMR SOLUTION STRUCTURE OF THE UBIQUITIN CONJUGATING ENZYME UBCH5B
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2-17 KDA 2;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: UBCH5B, UBIQUITIN-PROTEIN LIGASE, UBIQUITIN CARRIER PROTEIN;
COMPND 5 EC: 6.3.2.19;
COMPND 6 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
KEYWDS UBIQUITINATION, E2 ENZYME, LIGASE, BL CONJUGATION PATHWAY
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR K.HOUBEN,C.DOMINGUEZ,F.M.A.VAN SCHAIK,H.T.M.TIMMERS,A.M.J.J.BONVIN,
AUTHOR 2 R.BOELENS
REVDAT 3 19-APR-17 1W4U 1 REMARK ATOM
REVDAT 2 24-FEB-09 1W4U 1 VERSN
REVDAT 1 10-NOV-04 1W4U 0
JRNL AUTH K.HOUBEN,C.DOMINGUEZ,F.M.A.VAN SCHAIK,H.T.M.TIMMERS,
JRNL AUTH 2 A.M.J.J.BONVIN,R.BOELENS
JRNL TITL SOLUTION STRUCTURE OF THE UBIQUITIN-CONJUGATING ENZYME
JRNL TITL 2 UBCH5B
JRNL REF J.MOL.BIOL. V. 344 513 2004
JRNL REFN ISSN 0022-2836
JRNL PMID 15522302
JRNL DOI 10.1016/J.JMB.2004.09.054
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-
REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1W4U COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 29-JUL-04.
REMARK 100 THE PDBE ID CODE IS EBI-20615.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300.0
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 150
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : 20MM KPI, 150MM KCL, 0.01MM
REMARK 210 ZNCL2, 10%D2O, UBCH5B 0.3MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ; 750 MHZ; 900 MHZ; 500
REMARK 210 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS
REMARK 210 METHOD USED : ARIA
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NONE
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 400
REMARK 400 COMPOUND
REMARK 400 CATALYZES THE COVALENT ATTACHMENT OF UBIQUITIN TO OTHER
REMARK 400 PROTEINS
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 HG CYS A 85 OD1 ASP A 117 1.56
REMARK 500 O ASP A 87 H SER A 91 1.56
REMARK 500 HG SER A 43 O LEU A 110 1.57
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 8 TYR A 45 CE1 TYR A 45 CZ 0.102
REMARK 500 8 TYR A 45 CZ TYR A 45 CE2 -0.107
REMARK 500 9 TYR A 74 CE1 TYR A 74 CZ -0.078
REMARK 500 9 TYR A 74 CZ TYR A 74 CE2 0.081
REMARK 500 9 TYR A 127 CE1 TYR A 127 CZ 0.079
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 PRO A 18 -80.16 -84.60
REMARK 500 1 GLN A 20 11.87 49.77
REMARK 500 1 CYS A 21 115.94 -162.19
REMARK 500 1 ASP A 28 -4.45 72.55
REMARK 500 1 PRO A 40 94.10 -24.22
REMARK 500 1 ASN A 41 -86.73 171.27
REMARK 500 1 ASP A 42 89.44 -152.47
REMARK 500 1 TYR A 45 40.51 -106.38
REMARK 500 1 THR A 58 68.63 24.46
REMARK 500 1 TYR A 60 142.33 -39.96
REMARK 500 1 HIS A 75 141.03 -179.99
REMARK 500 1 SER A 80 14.62 -62.05
REMARK 500 1 ILE A 88 -1.04 -58.76
REMARK 500 1 PRO A 95 22.76 -66.36
REMARK 500 1 PRO A 113 103.89 0.36
REMARK 500 1 PRO A 115 45.61 -101.71
REMARK 500 1 ASP A 116 -74.94 -119.95
REMARK 500 1 THR A 129 -63.62 -151.61
REMARK 500 1 ARG A 131 -29.60 -39.10
REMARK 500 1 ALA A 146 -97.68 -99.41
REMARK 500 2 PRO A 18 -70.33 -72.17
REMARK 500 2 GLN A 20 -30.04 57.74
REMARK 500 2 VAL A 26 -62.32 -105.49
REMARK 500 2 ASP A 28 -14.92 74.16
REMARK 500 2 ASN A 41 -78.97 60.03
REMARK 500 2 THR A 58 67.49 32.19
REMARK 500 2 PHE A 62 -86.06 -88.52
REMARK 500 2 LYS A 63 77.40 87.82
REMARK 500 2 HIS A 75 92.62 -53.97
REMARK 500 2 ASN A 81 -95.34 -82.41
REMARK 500 2 PRO A 95 67.19 -63.20
REMARK 500 2 ALA A 96 -19.83 -164.41
REMARK 500 2 PRO A 113 108.28 1.01
REMARK 500 2 ASP A 116 -73.55 -78.58
REMARK 500 2 THR A 129 -73.52 -152.56
REMARK 500 2 TYR A 145 -16.27 -145.22
REMARK 500 2 ALA A 146 -74.36 -125.94
REMARK 500 3 PRO A 18 -70.81 -85.42
REMARK 500 3 GLN A 20 1.36 52.51
REMARK 500 3 SER A 22 126.11 -171.45
REMARK 500 3 ASP A 28 -10.60 76.33
REMARK 500 3 ASN A 41 115.25 -37.41
REMARK 500 3 THR A 58 62.51 27.22
REMARK 500 3 HIS A 75 121.67 167.20
REMARK 500 3 SER A 80 -44.33 -28.53
REMARK 500 3 ASN A 81 -94.50 -82.58
REMARK 500 3 ILE A 88 -5.70 -57.36
REMARK 500 3 PRO A 95 79.55 -64.98
REMARK 500 3 ALA A 96 -36.72 -177.12
REMARK 500 3 CYS A 111 -71.71 -94.34
REMARK 500
REMARK 500 THIS ENTRY HAS 220 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 5 TYR A 134 0.09 SIDE CHAIN
REMARK 500 9 TYR A 127 0.06 SIDE CHAIN
REMARK 500 10 PHE A 50 0.06 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1UR6 RELATED DB: PDB
REMARK 900 NMR BASED STRUCTURAL MODEL OF THE UBCH5B- CNOT4 COMPLEX
DBREF 1W4U A 1 147 UNP P51669 UB5B_HUMAN 1 147
SEQRES 1 A 147 MET ALA LEU LYS ARG ILE HIS LYS GLU LEU ASN ASP LEU
SEQRES 2 A 147 ALA ARG ASP PRO PRO ALA GLN CYS SER ALA GLY PRO VAL
SEQRES 3 A 147 GLY ASP ASP MET PHE HIS TRP GLN ALA THR ILE MET GLY
SEQRES 4 A 147 PRO ASN ASP SER PRO TYR GLN GLY GLY VAL PHE PHE LEU
SEQRES 5 A 147 THR ILE HIS PHE PRO THR ASP TYR PRO PHE LYS PRO PRO
SEQRES 6 A 147 LYS VAL ALA PHE THR THR ARG ILE TYR HIS PRO ASN ILE
SEQRES 7 A 147 ASN SER ASN GLY SER ILE CYS LEU ASP ILE LEU ARG SER
SEQRES 8 A 147 GLN TRP SER PRO ALA LEU THR ILE SER LYS VAL LEU LEU
SEQRES 9 A 147 SER ILE CYS SER LEU LEU CYS ASP PRO ASN PRO ASP ASP
SEQRES 10 A 147 PRO LEU VAL PRO GLU ILE ALA ARG ILE TYR LYS THR ASP
SEQRES 11 A 147 ARG GLU LYS TYR ASN ARG ILE ALA ARG GLU TRP THR GLN
SEQRES 12 A 147 LYS TYR ALA MET
HELIX 1 1 ALA A 2 LEU A 10 1 9
HELIX 2 2 ASN A 11 ASP A 16 1 6
HELIX 3 3 LEU A 86 SER A 91 1 6
HELIX 4 4 THR A 98 ASP A 112 1 15
HELIX 5 5 GLU A 122 THR A 129 1 8
HELIX 6 6 ASP A 130 TYR A 145 1 16
SHEET 1 AA 3 TRP A 33 MET A 38 0
SHEET 2 AA 3 VAL A 49 HIS A 55 -1 O PHE A 50 N ILE A 37
SHEET 3 AA 3 LYS A 66 PHE A 69 -1 O LYS A 66 N HIS A 55
CISPEP 1 TYR A 60 PRO A 61 1 0.43
CISPEP 2 TYR A 60 PRO A 61 2 0.46
CISPEP 3 TYR A 60 PRO A 61 3 0.24
CISPEP 4 TYR A 60 PRO A 61 4 0.50
CISPEP 5 TYR A 60 PRO A 61 5 -0.76
CISPEP 6 TYR A 60 PRO A 61 6 0.41
CISPEP 7 TYR A 60 PRO A 61 7 0.25
CISPEP 8 TYR A 60 PRO A 61 8 -0.30
CISPEP 9 TYR A 60 PRO A 61 9 0.49
CISPEP 10 TYR A 60 PRO A 61 10 0.61
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
Complete list - r 19 2 Bytes