Structure of PDB 3fy0 Chain A Binding Site BS01

Receptor Information
>3fy0 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
RQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLA
GGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLG
MDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIW
SLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFL
NRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
Ligand information
Ligand IDDW1
InChIInChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-4-5-3-1;1-2;/h1-6H,(H3,18,19,20,21,22,23);1-5H;;/q;;;+1/p-1
InChIKeyKERGYDCAYYYADM-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC(C=C1)[Ru]2(N3C=CC=C4C3=C5[N]2=C6C=CC(=CC6=C5C7=C4C(=O)NC7=O)O)C#O
CACTVS 3.385OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+]
FormulaC23 H13 N3 O4 Ru
NameRuthenium pyridocarbazole
ChEMBL
DrugBank
ZINC
PDB chain3fy0 Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fy0 Targeting Large Kinase Active Site with Rigid, Bulky Octahedral Ruthenium Complexes
Resolution2.35 Å
Binding residue
(original residue number in PDB)		I276 G277 V284 A297 M344 E345 Y346 L347 G350 L396
Binding residue
(residue number reindexed from 1)		I28 G29 V36 A49 M96 E97 Y98 L99 G102 L148
Annotation score1
Binding affinityMOAD: ic50=1090nM
PDBbind-CN: -logKd/Ki=5.96,IC50=1.09uM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) D141 K143 D145 N146 D159 P168 T179
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3fy0, PDBe:3fy0, PDBj:3fy0
PDBsum3fy0
PubMed18973295
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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