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Ligand · VR4

VR4 · N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy) carbonyl]-L-leucinamide

VR4, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy) carbonyl]-L-leucinamide (C29 H38 N4 O6, 538.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries).…

Component
VR4
Formula
C29 H38 N4 O6
Class
ligand
Structures
2
PDB entries
2

Binding sites

VR4 in 2 structures; the first of them:

  • 7K0F · 1.65 a resolution structure of SARS-cov-2 3CL protease in complex with a deuterated GC376… · VR4 A401 · binds THR26, HIS41, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 9 more
  • 7K0H · 1.70 a resolution structure of SARS-cov 3CL protease in complex with a deuterated GC376… · VR4 A403 · binds THR26, HIS41, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 10 more

Residues it binds most

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

Found with

  • PG4 · Tetraethylene glycol
  • CL · Chloride ion

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