Structure of PDB 4cwp Chain A Binding Site BS01

Receptor Information
>4cwp Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDTV2
InChIInChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
InChIKeyGPDFQUXFCMBYJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N
ACDLabs 12.01O1c2ccc(cc2OC1)Cc5nc3ccccc3c4nc(nn45)N
CACTVS 3.385Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1
FormulaC17 H13 N5 O2
Name5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
ChEMBLCHEMBL3309985
DrugBank
ZINCZINC000098209469
PDB chain4cwp 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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PDB4cwp Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N51 I96 M98 L107 F138 V150 W162 T184
Binding residue
(residue number reindexed from 1)		N35 I80 M82 L91 F122 V134 W146 T168
Annotation score1
Binding affinityMOAD: Ki=0.17uM
PDBbind-CN: -logKd/Ki=6.77,Ki=0.170uM
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:4cwp, PDBe:4cwp, PDBj:4cwp
PDBsum4cwp
PubMed24980703
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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