Structure of PDB 7mx3 Chain A Binding Site BS01

Receptor Information
>7mx3 Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAPLVSIEELENQELVGKGGGTVFRAQHRKWGYDVAVKIVNSKAISREVK
AMASLDNEFVLRLEGVIEKVNWDQDPKPALVTKFMENGSLSGLLQSQAPR
PWPLLCRLLKEVVLGMFYLHDQNPVLLHRDLKPSNVLLDPELHVKLADFG
LSTFQGGSQSLGYLAPELFVNVNRKASTASDVYSFGILMWAVLAGREVEL
PTEPSLVYEAVCNRQNRPSLAELPQAGPETPGLEGLKELMQLCWSSEPKD
RPSFQECLPKTDEVFQMVENNMNAAVSTVKDFLSQLRSSNRR
Ligand information
Ligand IDZOV
InChIInChI=1S/C19H15N5S2/c1-10-5-15(24(2)23-10)12-7-21-19(20)17-13(8-25-18(12)17)11-3-4-16-14(6-11)22-9-26-16/h3-9H,1-2H3,(H2,20,21)
InChIKeyBPKSNNJTKPIZKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(n(C)n1)c1cnc(N)c2c1scc2c1cc2ncsc2cc1
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)C)c2cnc(c3c2scc3c4ccc5c(c4)ncs5)N
CACTVS 3.385Cn1nc(C)cc1c2cnc(N)c3c2scc3c4ccc5scnc5c4
FormulaC19 H15 N5 S2
Name3-(1,3-benzothiazol-5-yl)-7-(1,3-dimethyl-1H-pyrazol-5-yl)thieno[3,2-c]pyridin-4-amine;
GSK'843
ChEMBLCHEMBL4441118
DrugBank
ZINCZINC000253476140
PDB chain7mx3 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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PDB7mx3 Human RIPK3 maintains MLKL in an inactive conformation prior to cell death by necroptosis.
Resolution3.23 Å
Binding residue
(original residue number in PDB)		V27 A48 K50 E60 M64 L73 T94 F96 M97 G100 L149 A159
Binding residue
(residue number reindexed from 1)		V16 A36 K38 E48 M52 L61 T82 F84 M85 G88 L137 A147
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7mx3, PDBe:7mx3, PDBj:7mx3
PDBsum7mx3
PubMed34811356
UniProtQ9Y572|RIPK3_HUMAN Receptor-interacting serine/threonine-protein kinase 3 (Gene Name=RIPK3)

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