Structure of PDB 6b16 Chain B Binding Site BS01

Receptor Information
>6b16 Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQ
QQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTD
VVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVK
LTDFGEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGE
PPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGS
AKELLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand IDC7Y
InChIInChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
InChIKeyGUERACYCGKAFOU-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
CACTVS 3.385C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
CACTVS 3.385C[CH](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
OpenEye OEToolkits 2.0.6CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5
ACDLabs 12.01c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
FormulaC19 H20 N8
NameN~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL3824314
DrugBank
ZINCZINC000147089716
PDB chain6b16 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b16 Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Resolution2.285 Å
Binding residue
(original residue number in PDB)		A297 Y346 L347 G350 D393 N394 L396 T406
Binding residue
(residue number reindexed from 1)		A43 Y92 L93 G96 D139 N140 L142 T152
Annotation score1
Binding affinityMOAD: Ki=32nM
BindingDB: Ki=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 T427
Catalytic site (residue number reindexed from 1) N135 K137 D139 N140 D153 T166
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:6b16, PDBe:6b16, PDBj:6b16
PDBsum6b16
PubMed27346791
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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