Structure of PDB 6jka Chain A Binding Site BS04

Receptor Information

>6jka Chain A (length=227) Species: 615 (Serratia marcescens)

GPGVGESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYL
IDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPT
YASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVV
WLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPS
HSEVGDASLLKLTLEQAVKGLNESKKP

Ligand information

• Ligand ID: BS0
• InChI: InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)
• InChIKey: QXHYTMRDSBLWLI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4
• Formula: C19 H16 N2 O2 S
• Name: 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
• ZINC: ZINC000008042381
• PDB chain: 6jka Chain C Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jka Identification of the Inhibitory Compounds for Metallo-beta-lactamases and Structural Analysis of the Binding Modes.
• Resolution: 2.006 Å
• Binding residue (original residue number in PDB): G31 Y167 Q216
• Binding residue (residue number reindexed from 1): G31 Y167 Q216
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H81 H83 D85 H143 C162 K165 N171 H201
• Catalytic site (residue number reindexed from 1): H81 H83 D85 H143 C162 K165 N171 H201
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:6jka, PDBe:6jka, PDBj:6jka
• PDBsum: 6jka
• PubMed: 34853284
• UniProt: P52699|BLAB_SERMA Metallo-beta-lactamase type 2