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Ligand · JJV

JJV · (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile

JJV, (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile (C21 H15 F3 N4 O3 S, 460.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
JJV
Formula
C21 H15 F3 N4 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

JJV in 2 structures; the first of them:

  • 5A0C · Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone… · JJV A1001 · binds HIS57, TYR98, PRO100, LEU103, LEU104, ASP106, VAL197, CYS198 and 11 more
  • 5A0C · Crystal structure of human neutrophil elastase in complex with a dihydropyrimidone… · JJV A1001 · binds HIS57, TYR98, PRO100, LEU103, LEU104, ASP106, VAL197, CYS198 and 11 more

Residues it binds most

LEU 4, PHE 4, ALA 4, ASP 4, CYS 4, SER 4, VAL 4, HIS 4, PRO 4, TYR 4 (residue and the binding sites it lines).

Found with

  • FUC · alpha-L-fucopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • MES · 2-(N-morpholino)-ethanesulfonic acid
  • XPE · 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol

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