Structure of PDB 3ft8 Chain A Binding Site BS01

Receptor Information
>3ft8 Chain A (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYP
ITLFVE
Ligand information
Ligand IDMOJ
InChIInChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
InChIKeyKYIXUSLGFINPTC-WVFAEZDRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F
CACTVS 3.341Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4
OpenEye OEToolkits 1.5.0Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F
ACDLabs 10.04Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N
CACTVS 3.341Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4
FormulaC20 H18 F N5 O
Name(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
ChEMBLCHEMBL1234416
DrugBankDB08197
ZINCZINC000039795246
PDB chain3ft8 Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ft8 Fragment-based identification of Hsp90 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A55 G97 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		A40 G82 M83 L92 F123 Y124 W147
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=30nM
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:3ft8, PDBe:3ft8, PDBj:3ft8
PDBsum3ft8
PubMed19301319
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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