Structure of PDB 7cp3 Chain A Binding Site BS01

Receptor Information
>7cp3 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAV
KKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLE
GGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLT
HDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIW
SLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFL
DRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand IDGC6
InChIInChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1
InChIKeyDADSGHOHYQROCR-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N
CACTVS 3.385N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
FormulaC26 H30 N6 O2
Name[(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain7cp3 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cp3 Discovery of 6-ethynyl-1H-indole-3-carboxamide Derivatives as Highly Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G328 G330 V335 E366 L398 D444 L447 D458 F459
Binding residue
(residue number reindexed from 1)		G29 G31 V36 E67 L99 D145 L148 D159 F160
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:7cp3, PDBe:7cp3, PDBj:7cp3
PDBsum7cp3
PubMed
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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