Structure of PDB 8z5l Chain B Binding Site BS04

Receptor Information
>8z5l Chain B (length=227) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGVGESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYL
IDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPT
YASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVV
WLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPS
HSEVGDASLLKLTLEQAVKGLNESKKP
Ligand information
Ligand IDA1LXO
InChIInChI=1S/C27H38N2O3/c1-21-8-12-25(13-9-21)32-19-5-17-29(18-16-22-6-3-2-4-7-22)24-11-14-26(28)23(20-24)10-15-27(30)31/h8-9,11-14,20,22H,2-7,10,15-19,28H2,1H3,(H,30,31)
InChIKeyHZQMXFAGAHDOBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(OCCCN(CCC2CCCCC2)c3ccc(N)c(CCC(O)=O)c3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)OCCCN(CCC2CCCCC2)c3ccc(c(c3)CCC(=O)O)N
FormulaC27 H38 N2 O3
Name3-[2-azanyl-5-[2-cyclohexylethyl-[3-(4-methylphenoxy)propyl]amino]phenyl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8z5l Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8z5l Development of Inhibitory Compounds for Metallo-beta-lactamase through Computational Design and Crystallographic Analysis.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		E27 V29 W32 V35 F55 H81 D85 H143 C162 K165 N171 H201
Binding residue
(residue number reindexed from 1)		E27 V29 W32 V35 F55 H81 D85 H143 C162 K165 N171 H201
Annotation score1
Enzymatic activity
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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Biological Process
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Cellular Component
External links
PDB RCSB:8z5l, PDBe:8z5l, PDBj:8z5l
PDBsum8z5l
PubMed38690676
UniProtP52699|BLAB_SERMA Metallo-beta-lactamase type 2

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