Structure of PDB 6eln Chain A Binding Site BS01

Receptor Information
>6eln 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 IDP4A
InChIInChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKeyGSBFARPNIZUMHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
ACDLabs 10.04Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
OpenEye OEToolkits 1.5.0Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC
FormulaC17 H16 N2 O3
Name4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;
3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole
ChEMBLCHEMBL192894
DrugBankDB08356
ZINCZINC000004641406
PDB chain6eln 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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PDB6eln Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 L107 G108 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 I80 G81 M82 L91 G92 T168
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.05,Kd=900nM
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:6eln, PDBe:6eln, PDBj:6eln
PDBsum6eln
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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