Structure of PDB 5xvf Chain A Binding Site BS01

Receptor Information
>5xvf 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]
SSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQN
Ligand information
Ligand ID8FR
InChIInChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23)
InChIKeyFFRWUFYTZPMLTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N4CCC(N)CC4)c1
OpenEye OEToolkits 2.0.6Cn1cc(nc1)Nc2c3cc(ccc3nc(n2)N4CCC(CC4)N)Cl
FormulaC17 H20 Cl N7
Name2-(4-azanylpiperidin-1-yl)-6-chloranyl-N-(1-methylimidazol-4-yl)quinazolin-4-amine
ChEMBLCHEMBL4084054
DrugBank
ZINC
PDB chain5xvf 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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PDB5xvf Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors.
Resolution2.655 Å
Binding residue
(original residue number in PDB)		I327 E329 A348 M395 F397 L398 E399 G401 L447
Binding residue
(residue number reindexed from 1)		I29 E31 A50 M97 F99 L100 E101 G103 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,Ki=0.710uM
BindingDB: Kd=156nM,Ki=710nM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D142 K144 D146 S147 D160 K169 T180
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:5xvf, PDBe:5xvf, PDBj:5xvf
PDBsum5xvf
PubMed29190083
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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