Structure of PDB 5oci Chain A Binding Site BS01

Receptor Information
>5oci Chain A (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLNLIAKSGTKAFME
ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSF
TVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITL
FVE
Ligand information
Ligand ID9R8
InChIInChI=1S/C27H28N4O3/c1-18-4-3-5-19(14-18)15-24-22-16-23(26(32)17-25(22)29-28-24)27(33)30(2)20-6-8-21(9-7-20)31-10-12-34-13-11-31/h3-9,14,16-17,32H,10-13,15H2,1-2H3,(H,28,29)
InChIKeyYSQVIQVAUOYCCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)c4ccc(cc4)N5CCOCC5
CACTVS 3.385CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5
FormulaC27 H28 N4 O3
Name6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
ChEMBLCHEMBL3937274
DrugBank
ZINC
PDB chain5oci 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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PDB5oci Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 L107 G135 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 G81 M82 L89 G115 F118 W142 T164
Annotation score1
Binding affinityMOAD: Kd=9nM
PDBbind-CN: -logKd/Ki=8.05,Kd=9.0nM
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:5oci, PDBe:5oci, PDBj:5oci
PDBsum5oci
PubMed29701469
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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