Structure of PDB 3wha Chain B Binding Site BS01

Receptor Information
>3wha Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand IDWHA
InChIInChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKeyVIGHQZSTZWNWFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)COC4)N
OpenEye OEToolkits 1.7.6c1cc2c3c(c1)c(c(cc3COC2)Cl)c4nc(nc(n4)SCCCC(=O)N)N
CACTVS 3.385NC(=O)CCCSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
FormulaC19 H18 Cl N5 O2 S
Name4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide
ChEMBLCHEMBL3104289
DrugBank
ZINCZINC000095920802
PDB chain3wha Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wha Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors
Resolution1.3 Å
Binding residue
(original residue number in PDB)		A55 I96 G97 M98 N106 L107 F138 Y139
Binding residue
(residue number reindexed from 1)		A40 I81 G82 M83 N91 L92 F123 Y124
Annotation score1
Binding affinityMOAD: Kd=0.48nM
BindingDB: Kd=0.480000nM
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:3wha, PDBe:3wha, PDBj:3wha
PDBsum3wha
PubMed24369839
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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