Structure of PDB 6oko Chain B Binding Site BS01

Receptor Information
>6oko Chain B (length=261) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPLVSREELKKLEFVGKGGFGVVFRAHHRTWNHDVAVKIVNSKKISWEV
KAMVNLRNENVLLLLGVTEDLQWDFVSGQALVTRFMENGSLAGLLQPEAP
RPWPLLCRLLQEVVLGMCYLHSLDPPLLHRDLKPSNILLDPELHAKLADF
LAYLDPELLFKVNLKASKASDVYSFGILVWAVLAGREAELRQSRPPLTEL
PPGSPETPGLEKLKELMIHCWGSQSENRPSFQDCEPKTNEVYNLVKDKVD
AAVSEVKHYLS
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 B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 L68 T95 F97 M98 L150 A160 D161 F162
Binding residue
(residue number reindexed from 1)		V24 A37 K39 E49 M53 L56 T83 F85 M86 L138 A148 D149 F150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D143 K145 S147 N148 D161
Catalytic site (residue number reindexed from 1) D131 K133 S135 N136 D149
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)

[Back to BioLiP]