Structure of PDB 4o0y Chain A Binding Site BS01

Receptor Information
>4o0y 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 ID2OO
InChIInChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
InChIKeyNDZPPXQOOUNQTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
OpenEye OEToolkits 1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O
ACDLabs 12.01n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
FormulaC17 H19 N7 O
Name4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
ChEMBLCHEMBL3128055
DrugBank
ZINCZINC000098208221
PDB chain4o0y 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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PDB4o0y Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I327 V335 A348 E366 M395 E396 F397 L398 L447 S457 D458
Binding residue
(residue number reindexed from 1)		I29 V37 A50 E68 M97 E98 F99 L100 L149 S159 D160
Annotation score1
Binding affinityMOAD: Ki=0.06uM
PDBbind-CN: -logKd/Ki=7.22,Ki=60nM
BindingDB: IC50=66nM,Ki=60nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4o0y, PDBe:4o0y, PDBj:4o0y
PDBsum4o0y
PubMed24432870
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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