Structure of PDB 4w7t Chain A Binding Site BS01

Receptor Information
>4w7t 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 ID3JC
InChIInChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyPHMJMYBSWXYOLM-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N)nc2C[CH](CC(=O)c12)c3ccccc3
ACDLabs 12.01O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)C[C@@H](CC2=O)c3ccccc3
OpenEye OEToolkits 1.9.2Cc1c2c(nc(n1)N)CC(CC2=O)c3ccccc3
CACTVS 3.385Cc1nc(N)nc2C[C@@H](CC(=O)c12)c3ccccc3
FormulaC15 H15 N3 O
Name(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
ChEMBL
DrugBank
ZINCZINC000000294722
PDB chain4w7t Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w7t Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 N106 F138
Binding residue
(residue number reindexed from 1)		N35 A39 M82 N90 F122
Annotation score1
Binding affinityMOAD: ic50=0.9uM
PDBbind-CN: -logKd/Ki=6.05,IC50=0.9uM
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
View graph for
Biological Process
External links
PDB RCSB:4w7t, PDBe:4w7t, PDBj:4w7t
PDBsum4w7t
PubMed25368984
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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