Structure of PDB 4o0v Chain A Binding Site BS01

Receptor Information
>4o0v Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
Ligand information
Ligand ID2OL
InChIInChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyRZXMIHOUHYSGJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4
ACDLabs 12.01OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4
OpenEye OEToolkits 1.7.6COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O
FormulaC22 H26 N6 O2
Name1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
ChEMBLCHEMBL3128042
DrugBank
ZINCZINC000098208220
PDB chain4o0v 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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PDB4o0v Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I327 V335 K350 E366 V379 M395 L398 G401 L447 S457 D458 F459
Binding residue
(residue number reindexed from 1)		I29 V37 K52 E68 V81 M97 L100 G103 L149 S159 D160 F161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.48,Ki=3.3nM
BindingDB: IC50=4.8nM,Ki=3.3nM
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:4o0v, PDBe:4o0v, PDBj:4o0v
PDBsum4o0v
PubMed24432870
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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