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Ligand · 416

416 · (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

416, (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (C15 H14 Cl F3 O3, 334.7 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
416
Formula
C15 H14 Cl F3 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

416 in 2 structures; the first of them:

  • 3MQE · Structure of SC-75416 bound at the COX-2 active site · 416 A701 · binds ARG106, TYR334, VAL335, LEU338, SER339, TYR341, TYR371, TRP373 and 7 more
  • 3MQE · Structure of sc-75416 bound at the COX-2 active site · 416 A701 · binds ARG106, TYR334, VAL335, LEU338, SER339, TYR341, TYR371, TRP373 and 7 more

Residues it binds most

TYR 8, LEU 8, SER 8, VAL 8, PHE 8, ALA 8, ARG 8, GLY 8, MET 8, TRP 8 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • BOG · octyl beta-D-glucopyranoside

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