Structure of PDB 5lo6 Chain A Binding Site BS01

Receptor Information
>5lo6 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand ID70O
InChIInChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKeyOSCVANVSCOABQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
FormulaC27 H36 N4 O2
Name3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
ChEMBLCHEMBL3909490
DrugBank
ZINC
PDB chain5lo6 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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PDB5lo6 Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 G135 F138 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 G81 M82 G119 F122 T168
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:5lo6, PDBe:5lo6, PDBj:5lo6
PDBsum5lo6
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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