Structure of PDB 1yc4 Chain A Binding Site BS01

Receptor Information
>1yc4 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]
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETL
TDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWES
SAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFI
GYPITLFVEK
Ligand information
Ligand ID43P
InChIInChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyATORUNMAUREKMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3
ACDLabs 10.04n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
CACTVS 3.341CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
FormulaC14 H14 N4 O2
Name4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE
ChEMBLCHEMBL360563
DrugBankDB03749
ZINCZINC000016051694
PDB chain1yc4 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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PDB1yc4 Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N37 A41 K44 D79 I82 G83 M84 F124 T170
Annotation score1
Binding affinityMOAD: Kd=0.28uM
PDBbind-CN: -logKd/Ki=6.55,Kd=280nM
BindingDB: Kd=280nM
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:1yc4, PDBe:1yc4, PDBj:1yc4
PDBsum1yc4
PubMed15713410
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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