Structure of PDB 1yc3 Chain A Binding Site BS01

Receptor Information
>1yc3 Chain A (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKI
RYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGT
IAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQ
YAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKK
HSQFIGYPITLFVE
Ligand information
Ligand ID4BC
InChIInChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKeyLCTWZJKHOGKNMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1cc(c(cc1O)O)c2c(c([nH]n2)C(=O)O)c3ccc4c(c3)OCO4
ACDLabs 10.04O=C(O)c4nnc(c1cc(c(O)cc1O)CC)c4c2ccc3OCOc3c2
CACTVS 3.341CCc1cc(c(O)cc1O)c2n[nH]c(C(O)=O)c2c3ccc4OCOc4c3
FormulaC19 H16 N2 O6
Name4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
ChEMBLCHEMBL178130
DrugBankDB02840
ZINCZINC000008466460
PDB chain1yc3 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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PDB1yc3 Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 F138 T184
Binding residue
(residue number reindexed from 1)		N42 A46 K49 D84 I87 G88 M89 F129 T175
Annotation score1
Binding affinityMOAD: Kd=0.68uM
BindingDB: Kd=680nM
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:1yc3, PDBe:1yc3, PDBj:1yc3
PDBsum1yc3
PubMed15713410
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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