Structure of PDB 4cwt Chain A Binding Site BS01

Receptor Information
>4cwt Chain A (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 IDIK9
InChIInChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
InChIKeyVTYBTDCJZWSDTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N)N=C5c12
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC(=N)NN35)NCCO)F)OCO2
ACDLabs 12.01Fc3cc2N=C(N1C(=NC(=[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4
FormulaC19 H17 F N6 O3
Name2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
ChEMBLCHEMBL3310152
DrugBank
ZINCZINC000098209023
PDB chain4cwt Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cwt Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 K58 M98 L103 L107 F138 Y139 V150 W162 F170
Binding residue
(residue number reindexed from 1)		N36 K43 M83 L88 L92 F123 Y124 V135 W147 F155
Annotation score1
Binding affinityMOAD: Ki=0.179uM
PDBbind-CN: -logKd/Ki=6.75,Ki=0.179uM
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:4cwt, PDBe:4cwt, PDBj:4cwt
PDBsum4cwt
PubMed24980703
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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