Structure of PDB 5kbq Chain A Binding Site BS01

Receptor Information
>5kbq 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]
LEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNL
QQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLT
DVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSV
KLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIM
AIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLD
MDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand IDIPV
InChIInChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
InChIKeyIVWHSTCJCURGMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N(C)c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO
FormulaC24 H29 N5 O4 S
Name[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
ChEMBLCHEMBL1762546
DrugBank
ZINCZINC000071317052
PDB chain5kbq 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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PDB5kbq Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		I276 G277 Q278 V284 A297 K299 E315 V342 M344 Y346 L347 L396 T406
Binding residue
(residue number reindexed from 1)		I23 G24 Q25 V31 A44 K46 E62 V89 M91 Y93 L94 L143 T153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,IC50=100nM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) N136 K138 D140 N141 D154 P163 T174
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:5kbq, PDBe:5kbq, PDBj:5kbq
PDBsum5kbq
PubMed27994749
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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