Structure of PDB 6c91 Chain C Binding Site BS01

Receptor Information
>6c91 Chain C (length=214) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSQ
STSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADP
RGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKT
GGGGKTVWDWELMN
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 C Residue 403 [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)		N107 D149 M154 N162 F195 I247
Binding residue
(residue number reindexed from 1)		N34 D76 M81 N89 F109 I161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.19,Kd=0.65uM
BindingDB: 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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