Structure of PDB 2xjg Chain A Binding Site BS01

Receptor Information
>2xjg Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVE
Ligand information
Ligand IDXJG
InChIInChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
InChIKeyRFBYLLKEEZKILL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2
ACDLabs 10.04O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3
OpenEye OEToolkits 1.6.1CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2
FormulaC19 H21 N O3
Name1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
ChEMBLCHEMBL1215468
DrugBank
ZINCZINC000058575903
PDB chain2xjg Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xjg Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N51 S52 D54 A55 I91 D93 I96 F138 T184 V186
Binding residue
(residue number reindexed from 1)		N41 S42 D44 A45 I81 D83 I86 F128 T174 V176
Annotation score1
Binding affinityMOAD: Kd=0.015uM
PDBbind-CN: -logKd/Ki=7.82,Kd=15nM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
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
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Biological Process
External links
PDB RCSB:2xjg, PDBe:2xjg, PDBj:2xjg
PDBsum2xjg
PubMed20662534
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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