Structure of PDB 5in9 Chain A Binding Site BS01

Receptor Information
>5in9 Chain A (length=217) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAKSGTSE
FLNKMTEASTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSN
EFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFP
IYVWSSKKTVWDWELMN
Ligand information
Ligand ID6C0
InChIInChI=1S/C18H16Cl2N2O5/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
InChIKeyHIYQDMHJUHUDDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)Cl)O)O
ACDLabs 12.01COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2)Cc3oc(cc3)Cl)=O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3oc(Cl)cc3
FormulaC18 H16 Cl2 N2 O5
Namemethyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
ChEMBLCHEMBL3804872
DrugBank
ZINCZINC000584904711
PDB chain5in9 Chain A Residue 410 [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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PDB5in9 Development of Glucose Regulated Protein 94-Selective Inhibitors Based on the BnIm and Radamide Scaffold.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N107 D149 M154 N162 K168 F199 T245 I247
Binding residue
(residue number reindexed from 1)		N34 D76 M81 N89 K95 F121 T167 I169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,Kd=0.44uM
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:5in9, PDBe:5in9, PDBj:5in9
PDBsum5in9
PubMed27003516
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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