Structure of PDB 2xfs Chain A Binding Site BS02

Receptor Information
>2xfs Chain A (length=420) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTPAEAALAAQTALAADDSPMGDAARWAMGLLTSSRPEDVAARFIPTFN
FAETVREWRSKGPFTVRAYHPVAHKGWVVLSAPAGVRYILSLTLDSSGLI
RILTLKPETVIPDMVTWNDVEETLHTPGVQHSVYAVRLTPDGHEVLHASA
PERPMPTGAAYKLYLMRALVAEIEKGTVGWDEILTLTPELRSLPTGDMQD
LPDGTRVTVRETAHKMIALSDNTGADLVADRLGREVVERSLAAAGHHDPS
LMRPFLTSHEVFELGWGDPERRAEWVRQDEAGRRELLEKMAGVMTVRGSD
LGATVHQLGIDWHMDAFDVVRVLEGLLQDSGRDTSGTVEEILTAYPGLLI
DEERWRRVYFKAGSSPGVMMFCWLLQDHAGISYVLVLRQSADEQRLIGDG
LFLRGIGAKIIEAEAKLLSS
Ligand information
Ligand IDJ01
InChIInChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKeyHZZVJAQRINQKSD-PBFISZAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
CACTVS 3.341OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.5.0C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
CACTVS 3.341OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
ACDLabs 10.04O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
FormulaC8 H9 N O5
Name(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
CLAVULANIC ACID
ChEMBLCHEMBL777
DrugBankDB00766
ZINCZINC000003830569
PDB chain2xfs Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xfs Structural and mechanistic studies of the orf12 gene product from the clavulanic acid biosynthesis pathway.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K89 S234 Y359 A376 F385 R418
Binding residue
(residue number reindexed from 1)		K75 S220 Y345 A362 F371 R404
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xfs, PDBe:2xfs, PDBj:2xfs
PDBsum2xfs
PubMed23897479
UniProtQ8KRB7

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