Structure of PDB 6jka Chain B Binding Site BS03

Receptor Information
>6jka Chain B (length=220) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFT
AKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT
NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERK
ILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD
ASLLKLTLEQAVKGLNESKK
Ligand information
Ligand IDBQU
InChIInChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)
InChIKeyRXPAQUQGUPYCSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N
CACTVS 3.385Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2
FormulaC19 H18 N2 O3 S
Name3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6jka Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jka Identification of the Inhibitory Compounds for Metallo-beta-lactamases and Structural Analysis of the Binding Modes.
Resolution2.006 Å
Binding residue
(original residue number in PDB)		W32 H81 H83 D85 H143 K165 P166 Y167 G168 G170 N171 S202
Binding residue
(residue number reindexed from 1)		W26 H75 H77 D79 H137 K159 P160 Y161 G162 G164 N165 S196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H81 H83 D85 H143 C162 K165 N171 H201
Catalytic site (residue number reindexed from 1) H75 H77 D79 H137 C156 K159 N165 H195
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jka, PDBe:6jka, PDBj:6jka
PDBsum6jka
PubMed34853284
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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