Structure of PDB 2gfd Chain B Binding Site BS01

Receptor Information
>2gfd Chain B (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
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTIAGTSEFL
NKMTEAQSTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNE
FSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPI
YVWSSKTKTVWDWELMN
Ligand information
Ligand IDRDA
InChIInChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
InChIKeyGUVWEHNRWHNDRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc2cc(O)c(OC)cc2O
OpenEye OEToolkits 1.5.0COc1cc(c(cc1O)NC(=O)CCc2c(c(cc(c2Cl)O)O)C(=O)OC)O
ACDLabs 10.04Clc1c(c(c(O)cc1O)C(=O)OC)CCC(=O)Nc2cc(O)c(OC)cc2O
FormulaC18 H18 Cl N O8
NameMETHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
ChEMBL
DrugBankDB08464
ZINCZINC000024798681
PDB chain2gfd Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gfd Different poses for ligand and chaperone in inhibitor-bound Hsp90 and GRP94: implications for paralog-specific drug design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N107 A111 D149 M154 N162 I166 V197 F199 Y200 T245 I247
Binding residue
(residue number reindexed from 1)		N34 A38 D76 M81 N89 I93 V118 F120 Y121 T166 I168
Annotation score1
Binding affinityMOAD: Kd=0.52uM
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:2gfd, PDBe:2gfd, PDBj:2gfd
PDBsum2gfd
PubMed19361515
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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