Structure of PDB 7dmc Chain A Binding Site BS01

Receptor Information
>7dmc Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand IDH9F
InChIInChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
InChIKeyIZEKFCXSFNUWAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
OpenEye OEToolkits 2.0.7C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO
FormulaC24 H40 N8 O4
Name2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
ChEMBLCHEMBL932
DrugBankDB00975
ZINCZINC000000643046
PDB chain7dmc Chain A Residue 301 [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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PDB7dmc Dipyridamole interacts with the N-terminal domain of HSP90 and antagonizes the function of the chaperone in multiple cancer cell lines.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L107 A111 G135 F138 T184 V186
Binding residue
(residue number reindexed from 1)		N36 A40 D78 M83 L92 A96 G120 F123 T169 V171
Annotation score1
Binding affinityBindingDB: IC50=21068.2nM
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:7dmc, PDBe:7dmc, PDBj:7dmc
PDBsum7dmc
PubMed36513142
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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