Structure of PDB 7mon Chain A Binding Site BS01

Receptor Information
>7mon Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQIKEIKKEQLSGSPWILLRENEVSTLYKGEYHRAPVAIKVFKAGSIAIV
RQTFNKEIKTMKKFESPNILRIFGICIDETVTPPQFSIVMEYCELGTLRE
LLDREKDLTLGKRMVLVLGAARGLYRLHHSEAPELHGKIRSSNFLVTQGY
QVKLAGFELRKTQTSMSDRVKSTAYLSPQELEDVFYQYDVKSEIYSFGIV
LWEIATGDIPFQGCNSEKIRKLVAVKRQQEPLGEDCPSELREIIDECRAH
DPSVRPSVDEILKKLSTF
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 A Residue 501 [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)		R210 N212 L217 M283 C286 G289 L338 D369
Binding residue
(residue number reindexed from 1)		R20 N22 L27 M90 C93 G96 L145 D168
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7mon, PDBe:7mon, PDBj:7mon
PDBsum7mon
PubMed34811356
UniProtQ8NB16|MLKL_HUMAN Mixed lineage kinase domain-like protein (Gene Name=MLKL)

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