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Ligand · IB3

IB3 · [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid

IB3, [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid (C12 H18 N O5 P, 287.2 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å…

Component
IB3
Formula
C12 H18 N O5 P
Class
ligand
Structures
2
PDB entries
1

Binding sites

IB3 in 2 structures; the first of them:

  • 3WQQ · Crystal structure of PfDXR complexed with inhibitor-3 · IB3 A503 · binds LYS205, ASP231, SER232, GLU233, CYS268, SER269, SER270, GLY271 and 12 more
  • 3WQQ · Crystal structure of pfdxr complexed with inhibitor-3 · IB3 A503 · binds LYS205, ASP231, SER232, GLU233, CYS268, SER269, SER270, GLY271 and 12 more

Residues it binds most

SER 4, LYS 4, CYS 4, GLU 4, GLY 4, MET 4, ASN 4, ASP 4, ILE 4, PRO 4 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • CA · Calcium ion
  • MG · Magnesium ion

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