Structure of PDB 4daw Chain A Binding Site BS01

Receptor Information
>4daw Chain A (length=294) 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
NRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID0H2
InChIInChI=1S/C13H7N2O2.C6H12S3.CNS.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11;1-2-8-5-6-9-4-3-7-1;2-1-3;/h1-3,5-7H,(H,15,16,17);1-6H2;;/q;;-1;+1
InChIKeyQCJZVWXEKKIDLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N=C=S)S4CCS6CCS5CC4
OpenEye OEToolkits 1.7.6c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S]6CC7)N=C=S)C=CC=C4)C(=O)NC2=O
CACTVS 3.370O=C1NC(=O)c2cc3c([Ru]|4|5(|S6CCS|4CCS|5CC6)(N=C=S)|n7ccccc37)cc12
FormulaC20 H19 N3 O2 Ru S4
Name[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
ChEMBL
DrugBank
ZINC
PDB chain4daw Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4daw The art of filling protein pockets efficiently with octahedral metal complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I276 S281 G282 V284 A297 R299 M344 E345 Y346 L396 D407
Binding residue
(residue number reindexed from 1)		I28 S33 G34 V36 A49 R51 M96 E97 Y98 L148 D159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.08,IC50=83nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4daw, PDBe:4daw, PDBj:4daw
PDBsum4daw
PubMed22383326
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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