Structure of PDB 5wnj Chain A Binding Site BS01

Receptor Information
>5wnj Chain A (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALGLLRTFDAGEFAGWEKVGSFGQVYKVRHVHWKTWLAIKCSPSLHVDDR
ERMELLEEAKKMEMAKFRYILPVYGICQEPVGLVMEYMETGSLEKLLASE
PLPWDLRFRIVHETAVGMNFLHCMSPPLLHLNLKPANILLDAHYHVKISD
FGLAKCFGTIAYLPPERIREKSRLFDTKHDVYSFAIVIWGVLTQKKPFAD
EKNILHIMMKVVKGHRPELPPICRPRPRACASLIGLMQRCWHADPQVRPT
FQEITSETEDLCEK
Ligand information
Ligand ID2V9
InChIInChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
InChIKeyUIARLYUEJFELEN-LROUJFHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
CACTVS 3.385C[C@]12O[C@H](C[C@]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
ACDLabs 12.01O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
CACTVS 3.385C[C]12O[CH](C[C]1(O)CO)n3c4ccccc4c5c3c6n2c7ccccc7c6c8CNC(=O)c58
OpenEye OEToolkits 2.0.7C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(CO)O
FormulaC26 H21 N3 O4
NameLestaurtinib;
(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
ChEMBLCHEMBL603469
DrugBank
ZINCZINC000003781738
PDB chain5wnj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wnj Crystal Structure of Ripk4 Reveals Dimerization-Dependent Kinase Activity.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V28 V36 A49 K51 L82 M96 E97 Y98 M99 G102 A147 L150 D161
Binding residue
(residue number reindexed from 1)		V19 V25 A38 K40 L71 M85 E86 Y87 M88 G91 A136 L139 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N143 A147 N148 D161
Catalytic site (residue number reindexed from 1) N132 A136 N137 D150
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:5wnj, PDBe:5wnj, PDBj:5wnj
PDBsum5wnj
PubMed29706531
UniProtQ9ERK0|RIPK4_MOUSE Receptor-interacting serine/threonine-protein kinase 4 (Gene Name=Ripk4)

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