GL1X · GenesisL1 explorer

Ligand · 72W

72W · ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

72W, ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide (C27 H26 F N5 O6, 535.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
72W
Formula
C27 H26 F N5 O6
Class
ligand
Structures
2
PDB entries
1

Binding sites

72W in 2 structures; the first of them:

  • 5LQR · Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3… · 72W A305 · binds TRP38, MET40, GLY66, TYR68, MET89, GLU90, MET91, ASN92 and 15 more
  • 5LQR · Crystal structure of comt in complex with N-[(E)-3-[(2R,3S,4R,5R)-5… · 72W A305 · binds TRP38, MET40, GLY66, TYR68, MET89, GLU90, MET91, ASN92 and 15 more

Residues it binds most

MET 2, ASN 2, ASP 2, GLU 2, GLY 2, TRP 2, TYR 2, ALA 2, GLN 2, HIS 2 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • CL · Chloride ion
  • NHE · 2-[N-cyclohexylamino]ethane sulfonic acid

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