Structure of PDB 8y0s Chain B Binding Site BS04

Receptor Information
>8y0s Chain B (length=227) [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 chain8y0s Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8y0s Crystal structure of metallo-beta-lactamse, IMP-1, complexed with a quinolinone-based inhibitor
Resolution Å
Binding residue
(original residue number in PDB)		V29 W32 V35 F55 H81 S84 D85 H143 C162 K165 N171 H201
Binding residue
(residue number reindexed from 1)		V29 W32 V35 F55 H81 S84 D85 H143 C162 K165 N171 H201
Annotation score1
External links