Structure of PDB 4zy6 Chain A Binding Site BS01

Receptor Information
>4zy6 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAIKQ
PKKELIINEILVMRENKNPNIVNYLDSYLVELWVVMEYLAGGSLTDVVTE
TCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDF
GFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMI
EGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEK
RGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATK
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 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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PDB4zy6 Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A297 E345 Y346 L347 D393 N394 L396
Binding residue
(residue number reindexed from 1)		A47 E87 Y88 L89 D135 N136 L138
Annotation score1
Binding affinityMOAD: Ki=5nM
PDBbind-CN: -logKd/Ki=8.30,Ki=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) N389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) N131 K133 D135 N136 D149 P158 T169
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:4zy6, PDBe:4zy6, PDBj:4zy6
PDBsum4zy6
PubMed26030457
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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