Structure of PDB 2x4f Chain A Binding Site BS01

Receptor Information
>2x4f 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]
DIPAPPAPFDHRIVTAKQGAVNSFYTVSKTEILGQVHKCEETATGLKLAA
KIIKTRGMKDKEEVKNEISVMNQLDHANLIQLYDAFESKNDIVLVMEYVD
GGELFDRIIDESYNLTELDTILFMKQICEGIRHMHQMYILHLDLKPENIL
CVNRDAKQIKIIDFGLARRYKPREKLKVNFGTPEFLAPEVVNYDFVSFPT
DMWSVGVIAYMLLSGLSPFLGDNDAETLNNILACRWDLEDEEFQDISEEA
KEFISKLLIKEKSWRISASEALKHPWLSDHKLHSRLSAQ
Ligand information
Ligand ID16X
InChIInChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20-21-22-20/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKeyZESXKVDYAMYFKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)n4oo4)n2
OpenEye OEToolkits 1.6.1Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)n4oo4
ACDLabs 10.04n2c(c1sc(nc1C)N)ccnc2Nc4cccc(N3OO3)c4
FormulaC14 H12 N6 O2 S
Name4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin-3-ylphenyl)pyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000038792293
PDB chain2x4f Chain A Residue 1374 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x4f The Crystal Structure of the Human Myosin Light Chain Kinase Loc340156
Resolution2.67 Å
Binding residue
(original residue number in PDB)		L112 V120 Y182 V183 G186
Binding residue
(residue number reindexed from 1)		L33 V36 Y98 V99 G102
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D227 K229 E231 N232 D247 T266
Catalytic site (residue number reindexed from 1) D143 K145 E147 N148 D163 T182
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004687 myosin light chain kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x4f, PDBe:2x4f, PDBj:2x4f
PDBsum2x4f
PubMed
UniProtQ86YV6|MYLK4_HUMAN Myosin light chain kinase family member 4 (Gene Name=MYLK4)

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