Structure of PDB 5wmt Chain A Binding Site BS01

Receptor Information
>5wmt Chain A (length=210) 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
KTVWDWELMN
Ligand information
Ligand ID9QY
InChIInChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
InChIKeyNCWIQXPFJORNJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccccc3)Cl)O)O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccccc3
ACDLabs 12.01COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
FormulaC20 H19 Cl N2 O4
Namemethyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;
resorcinylic inhibitor BnIm
ChEMBLCHEMBL3426787
DrugBank
ZINCZINC000201654561
PDB chain5wmt Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wmt Structure Based Design of a Grp94-Selective Inhibitor: Exploiting a Key Residue in Grp94 To Optimize Paralog-Selective Binding.
Resolution2.748 Å
Binding residue
(original residue number in PDB)		N107 D149 M154 N162 F195 T245 I247
Binding residue
(residue number reindexed from 1)		N34 D76 M81 N89 F109 T159 I161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.86,Kd=1.38uM
BindingDB: Ki=440nM,IC50=1100nM,Kd=1380nM
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:5wmt, PDBe:5wmt, PDBj:5wmt
PDBsum5wmt
PubMed29528635
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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