Structure of PDB 7up1 Chain B Binding Site BS03

Receptor Information

>7up1 Chain B (length=241) Species: 573 (Klebsiella pneumoniae)

EIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLI
VRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGM
DALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGP
LKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY
AASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR

Ligand information

• Ligand ID: NZR
• InChI: InChI=1S/C14H13N5O2S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(15,20)21)13(11)14-16-18-19-17-14/h2-8H,1H3,(H2,15,20,21)(H,16,17,18,19)
• InChIKey: JNVRWMYBFOXGPS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=O
  CACTVS 3.385: Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)[S](N)(=O)=O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)c2cccc(c2c3n[nH]nn3)S(=O)(=O)N
• Formula: C14 H13 N5 O2 S
• Name: (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
• ChEMBL: CHEMBL5284444
• ZINC: ZINC000584611629
• PDB chain: 7up1 Chain B Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7up1 Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
• Resolution: 1.11 Å
• Binding residue (original residue number in PDB): I35 W93 H122 D124 H189 C208 K211 N220 H250
• Binding residue (residue number reindexed from 1): I6 W64 H93 D95 H160 C179 K182 N191 H221
• Annotation score: 1

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

External links

• PDB: RCSB:7up1, PDBe:7up1, PDBj:7up1
• PDBsum: 7up1
• PubMed: 36475645
• UniProt: E9NWK5