Structure of PDB 4cwo Chain A Binding Site BS01

Receptor Information
>4cwo Chain A (length=210) 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
YPITLFVEKE
Ligand information
Ligand IDT62
InChIInChI=1S/C16H13N5O2/c17-16-19-15-12-3-1-2-4-13(12)18-14(21(15)20-16)7-9-5-10(22)8-11(23)6-9/h1-6,8,22-23H,7H2,(H2,17,20)
InChIKeyDXCBGOVJQFRCDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(O)cc(O)c4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c3nc(nn3c(n2)Cc4cc(cc(c4)O)O)N
CACTVS 3.385Nc1nn2c(Cc3cc(O)cc(O)c3)nc4ccccc4c2n1
FormulaC16 H13 N5 O2
Name5-(2-amino-[1,2,4]triazolo[1,5-c]quinazolin-5-ylmethyl)-benzene-1,3-diol
ChEMBLCHEMBL3309986
DrugBank
ZINCZINC000098209436
PDB chain4cwo Chain A Residue 1226 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cwo Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		N51 D93 M98 L107 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N36 D78 M83 L92 F123 W147 T169
Annotation score1
Binding affinityMOAD: Ki=6.1uM
PDBbind-CN: -logKd/Ki=5.21,Ki=6.1uM
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:4cwo, PDBe:4cwo, PDBj:4cwo
PDBsum4cwo
PubMed24980703
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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