Structure of PDB 2qf6 Chain A Binding Site BS01

Receptor Information
>2qf6 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]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDA56
InChIInChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
InChIKeyRXSSKAZHCZWJPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br
CACTVS 3.341Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
ACDLabs 10.04Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
FormulaC13 H10 Br N5
Name6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
ChEMBL
DrugBankDB07319
ZINCZINC000036966120
PDB chain2qf6 Chain A Residue 256 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qf6 Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A55 M98 N106 L107 F138 T184
Binding residue
(residue number reindexed from 1)		A39 M82 N90 L91 F122 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.49,Ki=0.32uM
BindingDB: Ki=3.2e+2nM,Kd=<1.0e+4nM
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:2qf6, PDBe:2qf6, PDBj:2qf6
PDBsum2qf6
PubMed17630989
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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