Structure of PDB 5i0b Chain A Binding Site BS01

Receptor Information
>5i0b Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVK
KMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEG
GALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILLTH
DGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDIWS
LGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLD
RLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand ID67U
InChIInChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17)
InChIKeyXYHWYOLLASBNRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2
OpenEye OEToolkits 2.0.4CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br
ACDLabs 12.01CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3
FormulaC13 H14 Br N5
Name6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
ChEMBLCHEMBL3613594
DrugBank
ZINCZINC000048264268
PDB chain5i0b 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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PDB5i0b The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor
Resolution3.09 Å
Binding residue
(original residue number in PDB)		I327 A348 L398 E399 G401 A402 L447
Binding residue
(residue number reindexed from 1)		I27 A48 L98 E99 G101 A102 L147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.06,IC50=8.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D140 K142 D144 S145 D158 K167 T178
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:5i0b, PDBe:5i0b, PDBj:5i0b
PDBsum5i0b
PubMed27117431
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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