Structure of PDB 6q8j Chain A Binding Site BS02

Receptor Information
>6q8j Chain A (length=188) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIESSDVIRLIMQYLKENSLHRALATLQEETTVSLNTVDSIESFVADINS
GHWDTVLQAIQSLKLPDKTLIDLYEQVVLELIELRELGAARSLLRQTDPM
IMLKQTQPERYIHLENLLARSYFDPREAYPDGSSKEKRRAAIAQALAGEV
SVVPPSRLMALLGQALKWQQHQGLLPPGMTIDLFRGKA
Ligand information
Ligand IDXS4
InChIInChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)
InChIKeyICLLNANNWBTXCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC
CACTVS 3.385COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
FormulaC35 H42 N10 O3
Name1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain6q8j Chain A Residue 602 [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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PDB6q8j Destabilization of the human RED-SMU1 splicing complex as a basis for host-directed antiinfluenza strategy.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A92 S95
Binding residue
(residue number reindexed from 1)		A89 S92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000398 mRNA splicing, via spliceosome

View graph for
Biological Process
External links
PDB RCSB:6q8j, PDBe:6q8j, PDBj:6q8j
PDBsum6q8j
PubMed31076555
UniProtQ2TAY7|SMU1_HUMAN WD40 repeat-containing protein SMU1 (Gene Name=SMU1)

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