Structure of PDB 5nyh Chain A Binding Site BS01

Receptor Information
>5nyh 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 ID9EK
InChIInChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)
InChIKeyPAGPOZMFSDBEOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.6CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5
FormulaC24 H27 N5 O4
Name~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
ChEMBLCHEMBL3970784
DrugBank
ZINC
PDB chain5nyh 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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PDB5nyh Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 L107 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 D78 G82 M83 L92 F123 T169
Annotation score1
Binding affinityMOAD: Kd=18.7nM
PDBbind-CN: -logKd/Ki=7.73,Kd=18.7nM
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
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Biological Process
External links
PDB RCSB:5nyh, PDBe:5nyh, PDBj:5nyh
PDBsum5nyh
PubMed29701469
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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