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Ligand · R30

R30 · N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide

R30, N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide (C22 H21 N5 O2 S, 419.5 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5…

Component
R30
Formula
C22 H21 N5 O2 S
Class
ligand
Structures
3
PDB entries
2

Binding sites

R30 in 3 structures; the first of them:

  • 4YLU · X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor · R30 A401 · binds MET25, HIS41, LEU49, TYR54, PHE143, LEU144, CYS145, SER147 and 9 more
  • 7GD4 · Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID… · R30 A405 · binds THR25, HIS41, CYS44, THR45, SER46, MET49, TYR54, PHE140 and 11 more
  • 4YLU · X-ray structure of MERS-cov NSP5 protease bound with a non-covalent inhibitor · R30 A401 · binds MET25, HIS41, LEU49, TYR54, PHE143, LEU144, CYS145, SER147 and 9 more

Residues it binds most

CYS 9, SER 9, HIS 9, MET 9, GLN 9, LEU 9, ASP 9, GLU 9, PHE 9, TYR 9 (residue and the binding sites it lines).

Found with

  • ACT · Acetate ion
  • DMS · Dimethyl sulfoxide

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