Structure of PDB 7ydx Chain B Binding Site BS01

Receptor Information
>7ydx Chain B (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIKMKSSDFLEGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMM
NRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGR
IILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSK
LNNEGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIA
EQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEE
KFRPFYLSQLE
Ligand information
Ligand ID3CI
InChIInChI=1S/C28H28N6O2/c1-17(2)26(35)31-28-30-25-15-21(12-13-34(25)32-28)20-10-11-24-22(14-20)23(16-33(24)4)27(36)29-18(3)19-8-6-5-7-9-19/h5-18H,1-4H3,(H,29,36)(H,31,32,35)/t18-/m0/s1
InChIKeyXYAYQAFPZOGMAA-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C(C)C)C
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1nc2cc(ccn2n1)c3ccc4c(c3)c(cn4C)C(=O)NC(C)c5ccccc5
CACTVS 3.385CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[C@@H](C)c5ccccc5)c4c3
CACTVS 3.385CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[CH](C)c5ccccc5)c4c3
FormulaC28 H28 N6 O2
Name1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7ydx Chain B Residue 301 [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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PDB7ydx Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.
Resolution2.642 Å
Binding residue
(original residue number in PDB)		I43 V76 M92 M95 L145 I154 A155 D156 L157 L159
Binding residue
(residue number reindexed from 1)		I26 V59 M75 M78 L128 I137 A138 D139 L140 L142
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ydx, PDBe:7ydx, PDBj:7ydx
PDBsum7ydx
PubMed36371441
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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