Structure of PDB 6oko Chain A Binding Site BS01

Receptor Information
>6oko Chain A (length=263) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLVSREELKKLEFVGKGGFGVVFRAHHRTWNHDVAVKIVNSKKISWEVK
AMVNLRNENVLLLLGVTEDLQWDFVSGQALVTRFMENGSLAGLLQPEAPR
PWPLLCRLLQEVVLGMCYLHSLDPPLLHRDLKPSNILLDPELHAKLADFG
TLAYLDPELLFKVNLKASKASDVYSFGILVWAVLAGREAELVDQSRPPLT
ELPPGSPETPGLEKLKELMIHCWGSQSENRPSFQDCEPKTNEVYNLVKDK
VDAAVSEVKHYLS
Ligand information
Ligand ID1FN
InChIInChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
InChIKeyOBSFXHDOLBYWRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5
CACTVS 3.341Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)C2=O
OpenEye OEToolkits 1.5.0c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc[nH]5)F
FormulaC25 H16 F2 N4 O3
Name1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBLCHEMBL509101
DrugBankDB06896
ZINCZINC000020148998
PDB chain6oko Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oko Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V36 A49 K51 E61 M65 F97 M98 L150 A160 D161 F162
Binding residue
(residue number reindexed from 1)		V23 A36 K38 E48 M52 F84 M85 L137 A147 D148 F149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D143 K145 S147 N148 D161 T187
Catalytic site (residue number reindexed from 1) D130 K132 S134 N135 D148 T151
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6oko, PDBe:6oko, PDBj:6oko
PDBsum6oko
PubMed32184955
UniProtQ9QZL0|RIPK3_MOUSE Receptor-interacting serine/threonine-protein kinase 3 (Gene Name=Ripk3)

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