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Ligand · I7R

I7R · (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl) methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

I7R, (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl) methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid (C22 H32 N6 O3, 428.5 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries).…

Component
I7R
Formula
C22 H32 N6 O3
Class
ligand
Structures
3
PDB entries
2

Binding sites

I7R in 3 structures; the first of them:

  • 7U9F · Integrin alpha IIB beta3 complex with BMS compound 4 in Mn2+ · I7R B2005 · binds ASP159, PHE160, SER161, TYR189, TYR190, LEU192, ASP224, SER225 and 11 more
  • 7TMZ · Integrin ALAPHIIBBETA3 complex with bms compound 4 · I7R B2005 · binds ASP159, PHE160, TYR189, TYR190, LEU192, ASP224, SER225, PHE231 and 7 more
  • 7U9F · Integrin ALAPHIIBBETA3 complex with bms compound 4 in MN2+ · I7R B2005 · binds ASP159, PHE160, TYR189, TYR190, LEU192, ASP224, SER225, PHE231 and 7 more

Residues it binds most

SER 6, TYR 6, ASP 6, ARG 6, PHE 6, ASN 6, ALA 6, GLU 6, LEU 6 (residue and the binding sites it lines).

Found with

  • CA · Calcium ion
  • BMA · beta-D-mannopyranose
  • MAN · alpha-D-mannopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • MN · Manganese (II) ion
  • MG · Magnesium ion

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