Structure of PDB 4zy6 Chain B Binding Site BS01

Receptor Information
>4zy6 Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQMNLQ
QQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTD
VVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVK
LTDFGFSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEP
PYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSA
KELLQHQFLKIAKPLSSLTPLIAAAKEATK
Ligand information
Ligand ID4T6
InChIInChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)
InChIKeyDYLHVDVCWIEYSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
OpenEye OEToolkits 1.9.2c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2
ACDLabs 12.01c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5
FormulaC18 H17 Cl N8
NameN~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
ChEMBLCHEMBL3580974
DrugBank
ZINCZINC000220661327
PDB chain4zy6 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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PDB4zy6 Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I276 V284 A297 E345 Y346 L347 G350 D393 N394 L396 T406
Binding residue
(residue number reindexed from 1)		I22 V30 A43 E91 Y92 L93 G96 D139 N140 L142 T152
Annotation score1
Binding affinityMOAD: Ki=5nM
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 T165
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:4zy6, PDBe:4zy6, PDBj:4zy6
PDBsum4zy6
PubMed26030457
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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