Structure of PDB 3hek Chain B Binding Site BS01

Receptor Information
>3hek Chain B (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDE
QYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVK
KHSQFIGYPITLFVEKELEHHHH
Ligand information
Ligand IDBD0
InChIInChI=1S/C22H23ClF2N2O3/c23-17-10-16(19(28)11-20(17)29)21(30)27-8-1-2-18(27)15-5-3-14(4-6-15)12-26-9-7-22(24,25)13-26/h3-6,10-11,18,28-29H,1-2,7-9,12-13H2/t18-/m1/s1
InChIKeyMKPBMJPMGDZEOP-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc(c(cc4O)O)Cl
CACTVS 3.385Oc1cc(O)c(cc1Cl)C(=O)N2CCC[C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(cc4O)O)Cl
CACTVS 3.385Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH]2c3ccc(CN4CCC(F)(F)C4)cc3
FormulaC22 H23 Cl F2 N2 O3
Name[(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone;
1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
ChEMBL
DrugBank
ZINCZINC000036966117
PDB chain3hek Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hek Solution-phase parallel synthesis of Hsp90 inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 N106 L107 G135 V136 F138 Y139 T184
Binding residue
(residue number reindexed from 1)		N43 A47 D85 I88 G89 M90 N98 L99 G127 V128 F130 Y131 T176
Annotation score1
Binding affinityMOAD: Ki=5.4nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3hek, PDBe:3hek, PDBj:3hek
PDBsum3hek
PubMed19583220
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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