Structure of PDB 7nm4 Chain A Binding Site BS01

Receptor Information
>7nm4 Chain A (length=157) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPGENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQD
QGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKIL
FKDVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRA
FQMLRRD
Ligand information
Ligand IDUJ8
InChIInChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyALKXKMROLUPKRL-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(cc1)[C@H](O)c2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)[C@@H](c2[nH]c3ccccc3n2)O
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)C(c2[nH]c3ccccc3n2)O
CACTVS 3.385CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
FormulaC17 H18 N2 O
Name(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
ChEMBLCHEMBL5070147
DrugBank
ZINC
PDB chain7nm4 Chain A Residue 201 [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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PDB7nm4 Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain.
ResolutionN/A
Binding residue
(original residue number in PDB)		S-1 N3 L4 L45 P54 S55 T59 M62
Binding residue
(residue number reindexed from 1)		S2 N6 L7 L48 P57 S58 T62 M65
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007166 cell surface receptor signaling pathway

View graph for
Biological Process
External links
PDB RCSB:7nm4, PDBe:7nm4, PDBj:7nm4
PDBsum7nm4
PubMed34672548
UniProtQ8NB16|MLKL_HUMAN Mixed lineage kinase domain-like protein (Gene Name=MLKL)

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