Structure of PDB 6c91 Chain B Binding Site BS01

Receptor Information
>6c91 Chain B (length=216) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REKSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLIS
LTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKS
GTSEDGQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNE
FSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPI
YVWSSKTTVWDWELMN
Ligand information
Ligand IDEQD
InChIInChI=1S/C18H16Cl2N2O2/c19-17-13(18(20)15(24)10-14(17)23)6-7-16-21-8-9-22(16)11-12-4-2-1-3-5-12/h1-5,8-10,23-24H,6-7,11H2
InChIKeyVJODJXMSNZNVSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccnc2CCc3c(c(cc(c3Cl)O)O)Cl
CACTVS 3.385Oc1cc(O)c(Cl)c(CCc2nccn2Cc3ccccc3)c1Cl
ACDLabs 12.01c3(Cl)c(CCc1n(ccn1)Cc2ccccc2)c(Cl)c(cc3O)O
FormulaC18 H16 Cl2 N2 O2
Name5-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-4,6-dichlorobenzene-1,3-diol
ChEMBLCHEMBL4075556
DrugBank
ZINC
PDB chain6c91 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6c91 Structure Based Design of a Grp94-Selective Inhibitor: Exploiting a Key Residue in Grp94 To Optimize Paralog-Selective Binding.
Resolution2.895 Å
Binding residue
(original residue number in PDB)		D149 M154 N162 F195 W223 T245 I247
Binding residue
(residue number reindexed from 1)		D80 M85 N93 F116 W144 T166 I168
Annotation score1
Binding affinityBindingDB: Ki=440nM,IC50=1200nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:6c91, PDBe:6c91, PDBj:6c91
PDBsum6c91
PubMed29528635
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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