Structure of PDB 2byh Chain A Binding Site BS01

Receptor Information
>2byh Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR
YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTI
AKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQY
AWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKH
SQFIGYPITLFVEKE
Ligand information
Ligand ID2D7
InChIInChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
InChIKeyBTTFXKUTBNGQTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
CACTVS 3.341CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
ACDLabs 10.04O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C
FormulaC18 H14 Cl N3 O4
NameN-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
ChEMBLCHEMBL200469
DrugBankDB06956
ZINCZINC000016051845
PDB chain2byh 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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PDB2byh 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides as Inhibitors of the Hsp90 Molecular Chaperone.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 N106 G135 V136 F138 T184
Binding residue
(residue number reindexed from 1)		N41 A45 D83 G87 M88 N96 G125 V126 F128 T174
Annotation score1
Binding affinityMOAD: ic50=0.258uM
PDBbind-CN: -logKd/Ki=6.59,IC50=0.258uM
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:2byh, PDBe:2byh, PDBj:2byh
PDBsum2byh
PubMed16213716
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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