Structure of PDB 4o0t Chain A Binding Site BS01

Receptor Information
>4o0t Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQ
MNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGG
SLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMD
GSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSL
GIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNR
CLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
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 chain4o0t 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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PDB4o0t Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V284 A297 K299 E315 M319 M344 Y346 L347 L396 T406 D407 F408
Binding residue
(residue number reindexed from 1)		V34 A47 K49 E65 M69 M94 Y96 L97 L146 T156 D157 F158
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.54,Ki=2.9uM
BindingDB: IC50=5420nM,Ki=2900nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N139 K141 D143 N144 D157 T177
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:4o0t, PDBe:4o0t, PDBj:4o0t
PDBsum4o0t
PubMed24432870
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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