Structure of PDB 6aom Chain B Binding Site BS01

Receptor Information
>6aom Chain B (length=213) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTITSEFLNK
MTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVI
ADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWS
SKTKTVWDWELMN
Ligand information
Ligand IDVC5
InChIInChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
InChIKeyRHHYIPFMHURXDZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccccc3)Cl)O)O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccccc3
FormulaC23 H21 Cl O4
Namemethyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
ChEMBL
DrugBank
ZINC
PDB chain6aom Chain B Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aom Second Generation Grp94-Selective Inhibitors Provide Opportunities for the Inhibition of Metastatic Cancer.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		N107 D110 A111 D149 M154 N162 F199 T245 I247
Binding residue
(residue number reindexed from 1)		N34 D37 A38 D76 M81 N89 F116 T162 I164
Annotation score1
Binding affinityBindingDB: Kd=630nM
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:6aom, PDBe:6aom, PDBj:6aom
PDBsum6aom
PubMed28857290
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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