Structure of PDB 7up3 Chain B Binding Site BS02

Receptor Information
>7up3 Chain B (length=229) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDT
AWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYA
NALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTS
DNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFP
KASMIVMSHSAPDSRAAITHTARMADKLR
Ligand information
Ligand IDNZ0
InChIInChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)
InChIKeyZLLPEJMJTQBWDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1nccc(c2ccc(CO)cc2)c1c3n[nH]nn3
OpenEye OEToolkits 2.0.7c1cc(ccc1CO)c2ccnc(c2c3n[nH]nn3)S(=O)(=O)N
ACDLabs 12.01OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O
FormulaC13 H12 N6 O3 S
Name(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
ChEMBLCHEMBL5279683
DrugBank
ZINCZINC000584629571
PDB chain7up3 Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7up3 Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H122 D124 H189 K211 N220 H250
Binding residue
(residue number reindexed from 1)		H81 D83 H148 K170 N179 H209
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7up3, PDBe:7up3, PDBj:7up3
PDBsum7up3
PubMed36475645
UniProtE9NWK5

[Back to BioLiP]