Structure of PDB 2ccu Chain A Binding Site BS01

Receptor Information
>2ccu Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand ID2D9
InChIInChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
InChIKeyBDFJIEMVNDLSTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl
CACTVS 3.341C[S](=O)(=O)c1ccc(CN2CCN(CC2)c3cn[nH]c3c4cc(Cl)c(O)cc4O)cc1
ACDLabs 10.04Clc1cc(c(O)cc1O)c4nncc4N3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3
FormulaC21 H23 Cl N4 O4 S
Name4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
ChEMBLCHEMBL208239
DrugBankDB06957
ZINCZINC000034209146
PDB chain2ccu Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ccu 4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S50 N51 D54 A55 D93 G97 M98 F138 T184 E223
Binding residue
(residue number reindexed from 1)		S35 N36 D39 A40 D78 G82 M83 F123 T169 E208
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.13,IC50=0.74uM
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:2ccu, PDBe:2ccu, PDBj:2ccu
PDBsum2ccu
PubMed16480864
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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