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Ligand · 4IT

4IT · N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

4IT, N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (C23 H31 N5 O4, 441.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
4IT
Formula
C23 H31 N5 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

4IT in 2 structures; the first of them:

  • 7R7H · Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors · 4IT A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7R7H · Peptidomimetic nitrile warheads as SARS-cov-2 3CL protease inhibitors · 4IT A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more

Residues it binds most

HIS 4, LEU 4, MET 4, SER 4, ALA 4, ARG 4, ASN 4, ASP 4, CYS 4, GLN 4 (residue and the binding sites it lines).

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