Structure of PDB 5j6l Chain A Binding Site BS01

Receptor Information
>5j6l Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNAGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand ID6GC
InChIInChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKeyLRPFOJAUXAMOQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
ACDLabs 12.01c1c(c(F)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(C)CCCC)=O)O)O
OpenEye OEToolkits 2.0.4CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
FormulaC20 H21 F N4 O4
NameN-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
ChEMBLCHEMBL3945793
DrugBank
ZINC
PDB chain5j6l 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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PDB5j6l Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 F138 V150 W162 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 I81 G82 M83 F123 V135 W147 T169
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.89,Kd=13nM
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:5j6l, PDBe:5j6l, PDBj:5j6l
PDBsum5j6l
PubMed29273709
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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