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Ligand · MLJ

MLJ · ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide

MLJ, ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide (C21 H21 F3 N2 O3, 406.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding…

Component
MLJ
Formula
C21 H21 F3 N2 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

MLJ in 2 structures; the first of them:

  • 5K9C · Crystal structure of human dihydroorotate dehydrogenase with ML390 · MLJ A402 · binds MET43, LEU46, GLN47, LEU50, PRO52, ALA55, HIS56, LEU58 and 9 more
  • 5K9C · Crystal structure of human dihydroorotate dehydrogenase with ML390 · MLJ A402 · binds MET43, LEU46, GLN47, LEU50, PRO52, ALA55, HIS56, LEU58 and 9 more

Residues it binds most

LEU 2, PHE 2, ALA 2, VAL 2, ARG 2, GLN 2, HIS 2, MET 2, PRO 2, THR 2 (residue and the binding sites it lines).

Found with

  • FNR · 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-1-id-10(5H)-yl)-5-O-phosphonato-D-ribitol
  • ORO · Orotic acid
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • ACT · Acetate ion
  • GOL · Glycerol

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