Structure of PDB 5lo5 Chain A Binding Site BS01

Receptor Information
>5lo5 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 ID70M
InChIInChI=1S/C24H25N5O/c25-15-18-4-6-21(7-5-18)29-11-9-28(10-12-29)8-2-1-3-19-17-27-23-14-24(30)20(16-26)13-22(19)23/h4-7,13-14,17,27,30H,1-3,8-12H2
InChIKeyMVSYXDAJHWZBOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N
CACTVS 3.385Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N
FormulaC24 H25 N5 O
Name3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain5lo5 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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PDB5lo5 Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		F22 Q23 I26 N51 S52 A55 D93 M98 L103 G108 F138 Y139 W162 F170 T184
Binding residue
(residue number reindexed from 1)		F6 Q7 I10 N35 S36 A39 D77 M82 L87 G92 F122 Y123 W146 F154 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:5lo5, PDBe:5lo5, PDBj:5lo5
PDBsum5lo5
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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