Structure of PDB 6f1n Chain A Binding Site BS01

Receptor Information
>6f1n Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESL
TDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSG
TKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWES
SAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFI
GYPITLFVE
Ligand information
Ligand IDC8W
InChIInChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)
InChIKeyAOCGBLZWUILERQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
OpenEye OEToolkits 2.0.6COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N
FormulaC20 H19 N5 O5 S
Name4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6f1n Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f1n Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		N51 A55 I96 G97 M98 L107 T109 G135 F138 T184
Binding residue
(residue number reindexed from 1)		N37 A41 I82 G83 M84 L93 T95 G121 F124 T170
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.26,Kd=547nM
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:6f1n, PDBe:6f1n, PDBj:6f1n
PDBsum6f1n
PubMed29768913
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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