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Ligand · 5I1

5I1 · N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide

5I1, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide (C30 H34 Cl N7 O2, 560.1 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries).…

Component
5I1
Formula
C30 H34 Cl N7 O2
Class
ligand
Structures
3
PDB entries
2

Binding sites

5I1 in 3 structures; the first of them:

  • 5ACB · Crystal Structure of the Human Cdk12-Cyclink Complex · 5I1 C2000 · binds ILE732, ILE733, GLY734, GLU735, GLY736, VAL741, LYS743, ALA754 and 13 more
  • 7NXJ · Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 · 5I1 A2000 · binds ILE711, GLY712, GLU713, VAL719, ALA732, LYS734, ILE765, PHE791 and 13 more
  • 7NXJ · Crystal structure of human CDK13/CYCLIN K in complex with the inhibitor THZ531 · 5I1 A2000 · binds ILE711, GLU713, ALA732, ILE765, PHE791, GLU792, TYR793, MET794 and 9 more

Residues it binds most

ASP 6, GLU 6, ILE 6, LYS 5, MET 6, GLY 4, VAL 5, ALA 6, CYS 6, GLN 6 (residue and the binding sites it lines).

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