Structure of PDB 2xf3 Chain B Binding Site BS02

Receptor Information
>2xf3 Chain B (length=428) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPTPAEAALAAQTALAADDSPMGDAARWAMGLLTSSGLPRPEDVAARFIP
TFAAAGNFAETVREWRSKGPFTVRAYHPVAHKGWVVLSAPAGVRYILSLT
LDSSGLIRILTLKPETVIPDMVTWNDVEETLHTPGVQHSVYAVRLTPDGH
EVLHASAPERPMPTGSAYKLYLMRALVAEIEKGTVGWDEILTLTPELRSL
PTGDMQDLPDGTRVTVRETAHKMIALSDNTGADLVADRLGREVVERSLAA
AGHHDPSLMRPFLTSHEVFELGWGDPERRAEWVRQDEAGRRELLEKMAGV
MTVRGSDLGATVHQLGIDWHMDAFDVVRVLEGLLQDSGRDTSGTVEEILT
AYPGLLIDEERWRRVYFKAGSSPGVMMFCWLLQDHAGISYVLVLRQSADE
QRLIGDGLFLRGIGAKIIEAEAKLLSSG
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 chain2xf3 Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xf3 Structural and mechanistic studies of the orf12 gene product from the clavulanic acid biosynthesis pathway.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K89 S173 S234 Y359 A376 S378 F385 R418
Binding residue
(residue number reindexed from 1)		K82 S166 S227 Y352 A369 S371 F378 R411
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:2xf3, PDBe:2xf3, PDBj:2xf3
PDBsum2xf3
PubMed23897479
UniProtQ8KRB7

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