Rat ldha in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and 2-(4-BROMOPHENOXY)PROPANEDIOIC acid

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).

Ligands and binding sites

• 88S · N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide · ligand · 4 copies · chains A, B, C, D
• 2B4 · 2-(4-bromanylphenoxy)propanedioic acid · ligand · 2 copies · chains B, C
• MLI · Malonate ion · additive · 7 copies · chains A, D, B, C
• GOL · Glycerol · additive · 2 copies · chains B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 2904 Ų buried · 27 hydrogen bonds · protein-protein
• A–B · 2898 Ų buried · 29 hydrogen bonds · protein-protein
• B–D · 1688 Ų buried · 25 hydrogen bonds · protein-protein
• A–C · 1613 Ų buried · 24 hydrogen bonds · protein-protein
• A–D · 972 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 4AJH · rat LDHA in complex with N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido- propanamide and… · the same entry in another collection · chain A against A, TM-score 1.00
• P04642 · AlphaFold monomer V2.0 prediction for L-lactate dehydrogenase a chain (P04642) · a predicted model of the same protein · chain B against A, TM-score 0.98

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P04642
• Elsewhere: RCSB PDB 4AJH · PDBe 4AJH · UniProt P04642