Structure of PDB 8i2n Chain A Binding Site BS01

Receptor Information
>8i2n Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNVIKMKSSDFLESAELDSKVSLAFHRTQGLMIMKTVYKGPNCIEHNEAL
LEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMST
PLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLA
SFKMWSKLNNEEHNELGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWA
IFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEA
NPEARPTFPGIEEKFRPFYLSQLE
Ligand information
Ligand IDO4U
InChIInChI=1S/C28H26N6O2/c1-29-27(35)21-10-13-26-24(15-21)31-18-34(26)22-11-8-20(9-12-22)17-30-28(36)25-16-23(33(2)32-25)14-19-6-4-3-5-7-19/h3-13,15-16,18H,14,17H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyOVVBAKUOCIBISQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c4cc(n(n4)C)Cc5ccccc5
CACTVS 3.385CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3
FormulaC28 H26 N6 O2
Name~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8i2n Chain A 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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PDB8i2n The RIPK1 kinase domain in complex with QY7-2B compound
Resolution2.29 Å
Binding residue
(original residue number in PDB)		E22 D24 I43 V76 M92 E93 M95 G98 H136 L145 D156 L157 F162
Binding residue
(residue number reindexed from 1)		E16 D18 I33 V66 M82 E83 M85 G88 H126 L135 D146 L147 F152
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:8i2n, PDBe:8i2n, PDBj:8i2n
PDBsum8i2n
PubMed38261830
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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