Structure of PDB 7mon Chain B Binding Site BS01

Receptor Information
>7mon Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLWPSGAPAPLVSIEELENQELVGTVFRAQHRKWGYDVAVKIVNSKAISR
EVKAMASLDNEFVLRLEGVIEKVNWDPKPALVTKFMENGSLSGLLQSQAP
RPWPLLCRLLKEVVLGMFYLHDQNPVLLHRDLKPSNVLLDPELHVKLADF
GLSGEPGGTLGYLAPELFVNKASTASDVYSFGILMWAVLAGREVELPTEP
SLVYEAVCNRQNRPSLAELPQAGPETPGLEGLKELMQLCWSSEPKDRPSF
QECLPKTDEVFQMVENNMNAAVSTVKDFLSQLRSS
Ligand information
Ligand IDZL1
InChIInChI=1S/C27H20F2N4O4/c28-17-5-8-19(9-6-17)33-13-1-2-21(27(33)36)26(35)31-18-7-10-23(22(29)14-18)37-20-11-12-30-24(15-20)32-25(34)16-3-4-16/h1-2,5-16H,3-4H2,(H,31,35)(H,30,32,34)
InChIKeyUFWJGUUHERHCOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nccc(c1)Oc1ccc(cc1F)NC(=O)C1=CC=CN(c2ccc(F)cc2)C1=O)C1CC1
OpenEye OEToolkits 2.0.7c1cc(ccc1N2C=CC=C(C2=O)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4)NC(=O)C5CC5)F
CACTVS 3.385Fc1ccc(cc1)N2C=CC=C(C(=O)Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)C2=O
FormulaC27 H20 F2 N4 O4
NameN-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBLCHEMBL4455682
DrugBank
ZINC
PDB chain7mon Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7mon Human RIPK3 maintains MLKL in an inactive conformation prior to cell death by necroptosis.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		V27 A48 K50 V52 I57 E60 M64 L92 T94 F96 M97 G100 L149 A159 D160 F161
Binding residue
(residue number reindexed from 1)		V23 A39 K41 V43 I48 E51 M55 L81 T83 F85 M86 G89 L138 A148 D149 F150
Annotation score1
Binding affinityBindingDB: IC50=2.9nM
Enzymatic activity
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:7mon, PDBe:7mon, PDBj:7mon
PDBsum7mon
PubMed34811356
UniProtQ9Y572|RIPK3_HUMAN Receptor-interacting serine/threonine-protein kinase 3 (Gene Name=RIPK3)

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