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Ligand · 4SI

4SI · 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide

4SI, 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide (C23 H22 Cl N5 O, 419.9 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its…

Component
4SI
Formula
C23 H22 Cl N5 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

4SI in 4 structures; the first of them:

  • 7REG · DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn… · 4SI A201 · binds MET6, VAL7, ALA8, ILE21, GLU28, GLN29, PHE32, LYS33 and 7 more
  • 7RGO · DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn… · 4SI A203 · binds MET6, ALA7, ALA8, ILE21, GLU28, GLN29, PHE32, LYS33 and 7 more
  • 7REG · DFRA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6… · 4SI A201 · binds MET6, VAL7, ALA8, ILE21, GLU28, GLN29, PHE32, LYS33 and 7 more
  • 7RGO · DFRA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6… · 4SI A203 · binds MET6, ALA7, ALA8, ILE21, GLU28, GLN29, PHE32, LYS33 and 7 more

Residues it binds most

SER 8, MET 8, ALA 8, GLN 8, GLU 8, ILE 8, PHE 8, THR 8, TYR 8, LEU 7 (residue and the binding sites it lines).

Found with

  • NAP · Nadp nicotinamide-adenine-dinucleotide phosphate
  • CA · Calcium ion
  • SO4 · Sulfate ion
  • GOL · Glycerol

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