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Ligand · 88R

88R · 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid

88R, 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid (C12 H14 O6, 254.2 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and…

Component
88R
Formula
C12 H14 O6
Class
ligand
Structures
4
PDB entries
2

Binding sites

88R in 4 structures; the first of them:

  • 4AJI · rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid · 88R A1332 · binds VAL30, THR94, ARG98, GLN99, ARG105, VAL135, SER136, ASN137 and 7 more
  • 4AJJ · rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and… · 88R B1333 · binds VAL30, THR94, ALA95, ARG98, GLN99, ARG105, VAL135, SER136 and 8 more
  • 4AJI · Rat ldha in complex with 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC acid · 88R A1332 · binds VAL30, THR94, ARG98, GLN99, ARG105, VAL135, SER136, ASN137 and 7 more
  • 4AJJ · Rat ldha in complex with 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC acid and… · 88R B1333 · binds VAL30, THR94, ALA95, ARG98, GLN99, ARG105, VAL135, SER136 and 8 more

Residues it binds most

ARG 12, THR 12, VAL 12, ALA 12, ASN 12, GLN 12, HIS 12, ILE 12, LEU 12, SER 12 (residue and the binding sites it lines).

Found with

  • 88S · N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol
  • MLI · Malonate ion

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