Structure of PDB 8agi Chain A Binding Site BS01

Receptor Information
>8agi Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESL
TDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWES
SAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFI
GYPITLFVEKE
Ligand information
Ligand IDM0U
InChIInChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)
InChIKeyIFJMXDFIGLLVMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4
FormulaC28 H37 N5 O3
Name1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide
ChEMBLCHEMBL3234779
DrugBank
ZINCZINC000169311437
PDB chain8agi 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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PDB8agi Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 D102 N106 Q133 F138 T184
Binding residue
(residue number reindexed from 1)		N37 A41 K44 D79 I82 G83 M84 D88 N92 Q119 F124 T170
Annotation score1
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:8agi, PDBe:8agi, PDBj:8agi
PDBsum8agi
PubMed36012721
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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