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Ligand · 88S

88S · N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide

88S, N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide (C12 H14 N4 O2 S, 278.3 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
88S
Formula
C12 H14 N4 O2 S
Class
ligand
Structures
6
PDB entries
3

Binding sites

88S in 6 structures; the first of them:

  • 4AJH · rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and… · 88S A1334 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL50, ASP51, VAL52 and 9 more
  • 4AJJ · rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and… · 88S A1332 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL50, ASP51, VAL52 and 9 more
  • 4AJK · rat LDHA in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide · 88S A1332 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL30, VAL50, ASP51 and 10 more
  • 4AJH · Rat ldha in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and… · 88S A1334 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL50, ASP51, VAL52 and 9 more
  • 4AJJ · Rat ldha in complex with 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC acid and… · 88S A1332 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL50, ASP51, VAL52 and 9 more
  • 4AJK · Rat ldha in complex with N-(2-(methylamino)-1,3-benzothiazol-6-yl) acetamide · 88S A1332 · binds VAL25, GLY26, VAL27, GLY28, ALA29, VAL30, VAL50, ASP51 and 10 more

Residues it binds most

VAL 24, GLY 24, ALA 24, ILE 24, ARG 24, ASP 24, PHE 24, THR 24, TYR 24 (residue and the binding sites it lines).

Found with

  • GOL · Glycerol
  • MLI · Malonate ion
  • 2B4 · 2-(4-bromanylphenoxy)propanedioic acid
  • 88R · 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid
  • DMS · Dimethyl sulfoxide

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