Structure of PDB 6asq Chain B Binding Site BS01

Receptor Information
>6asq Chain B (length=218) 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
IYVWSSKTKTVWDWELMN
Ligand information
Ligand IDVC4
InChIInChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKeyXODLEZWUEQKVLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
ACDLabs 12.01Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl
FormulaC22 H20 Cl N O4
Namemethyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
ChEMBL
DrugBank
ZINC
PDB chain6asq Chain B 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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PDB6asq Trifunctional High-Throughput Screen Identifies Promising Scaffold To Inhibit Grp94 and Treat Myocilin-Associated Glaucoma.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		N107 D110 A111 K114 D149 G153 M154 N162 F199 T245 I247
Binding residue
(residue number reindexed from 1)		N34 D37 A38 K41 D76 G80 M81 N89 F121 T167 I169
Annotation score1
Binding affinityBindingDB: Kd=180nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6asq, PDBe:6asq, PDBj:6asq
PDBsum6asq
PubMed29402077
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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