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Ligand · ITX

ITX · (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl) cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ITX, (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl) cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (C25 H37 N3 O9 S, 555.6 g/mol), in the MolNFT structures on GenesisL1: bound in…

Component
ITX
Formula
C25 H37 N3 O9 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

ITX in 2 structures; the first of them:

  • 7TQ5 · Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d · ITX A402 · binds LEU27, HIS41, PHE140, LEU141, ASN142, SER144, CYS145, HIS163 and 11 more
  • 7TQ5 · Structure of SARS-cov-2 3CL protease in complex with the cyclopropane based inhibitor 10D · ITX A402 · binds LEU27, HIS41, PHE140, LEU141, ASN142, SER144, CYS145, HIS163 and 11 more

Residues it binds most

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

Found with

  • IRW · (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl) cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
  • CL · Chloride ion
  • PG4 · Tetraethylene glycol

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