Structure of PDB 2wpx Chain A Binding Site BS01

Receptor Information
>2wpx Chain A (length=326) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGELEFVPLAANDDETVGQWLDLMALAAETGPRAAPPCNVDMVGSLRFAP
PATALDDWVVRSGGRVVGALRLALPDGAPTARVDQLLVHPGRRRRGIGRA
LWAHARELARKHDRTTLTATVVESLPSGPAQDPGPAAFAAAMGAHRSDIP
AGTHQWLDLDRHDPLADGVPAVPAGYSLVTWGTITPDEYAVPVSELELRA
AQEVRTSYARQFETMRVGRGRRAYHTGAVHDATGALAGYTSVSKTTGNPA
YALQGMTVVHREHRGHALGTLLKLANLEYVLRHEPEVRLVETANAEDNHP
MIAVNAALGFEPYDRWVFWTAEAGPS
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain2wpx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wpx Crystallographic and mass spectrometric analyses of a tandem GNAT protein from the clavulanic acid biosynthesis pathway.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		L90 V92 R97 R98 G100 G102 R103 G138 A141 F142
Binding residue
(residue number reindexed from 1)		L86 V88 R93 R94 G96 G98 R99 G134 A137 F138
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0033050 clavulanic acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2wpx, PDBe:2wpx, PDBj:2wpx
PDBsum2wpx
PubMed20014241
UniProtQ8KRB5

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