Structure of PDB 6nvu Chain A Binding Site BS04

Receptor Information
>6nvu Chain A (length=277) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGTDSLKSSIEKYLKDKKAKVGVAVLGIEDNFKLNVNEKHHYPMQSTYKF
HLALAVLDKLDKENISIDKKLFVKKSELLPNTWSPLRDKYPDGNVDLSIS
EILKATVSRSDNNGCDILFRFVGGTNKVHNFISKLGVKNISIKATEEEMH
KAWNVQYTNWTTPDATVQLLKKFYKNEILSKNSYDYLLNTMIETTTGPKR
LKGLLPDGTVVAHKTGSSDTNDKGITAATNDIGIITLPNGKHFAIAVYVS
DSSEKSDVNEKIIAEICKSVWDYLVKD
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 chain6nvu Chain A Residue 311 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nvu The crystal structure of ESBL TLA-1 in complex with clavulanic acid reveals a second acylation site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K98 K99 S100 N114
Binding residue
(residue number reindexed from 1)		K74 K75 S76 N94
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S46 K49 S110 E146 K214 S217
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase 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:6nvu, PDBe:6nvu, PDBj:6nvu
PDBsum6nvu
PubMed31780261
UniProtQ9X6W1

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