Structure of PDB 4cwq Chain A Binding Site BS01

Receptor Information
>4cwq 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 IDW2D
InChIInChI=1S/C17H14N6O4S/c18-17-21-16-11-3-2-10(28(19,24)25)7-12(11)20-15(23(16)22-17)6-9-1-4-13-14(5-9)27-8-26-13/h1-5,7H,6,8H2,(H2,18,22)(H2,19,24,25)
InChIKeyZQQVJQOAKZOWGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)S(=O)(=O)N)OCO2
ACDLabs 12.01O=S(=O)(N)c1cc2nc(n3nc(nc3c2cc1)N)Cc4ccc5OCOc5c4
CACTVS 3.385Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(ccc5c2n1)[S](N)(=O)=O
FormulaC17 H14 N6 O4 S
Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide
ChEMBLCHEMBL3309989
DrugBank
ZINCZINC000098209544
PDB chain4cwq 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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PDB4cwq Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 G97 M98 D102 L107 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 G81 M82 D86 L91 F122 W146 T168
Annotation score1
Binding affinityMOAD: Ki=0.088uM
PDBbind-CN: -logKd/Ki=7.06,Ki=0.088uM
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:4cwq, PDBe:4cwq, PDBj:4cwq
PDBsum4cwq
PubMed24980703
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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