Inha in complex with a DNA encoded library hit

Structure

x-ray diffraction · 4 distinct chains · 44% helix, 18% strand (DSSP).

Ligands and binding sites

• NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
• S72 · 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide · ligand · 4 copies · chains A, B, C, D

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

Pockets

13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–C · 1574 Ų buried · 21 hydrogen bonds · protein-protein
• B–D · 1572 Ų buried · 19 hydrogen bonds · protein-protein
• B–C · 1451 Ų buried · 18 hydrogen bonds · protein-protein
• A–D · 1447 Ų buried · 17 hydrogen bonds · protein-protein
• A–B · 710 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 5G0T · InhA in complex with a DNA encoded library hit · the same entry in another collection · chain C against C, TM-score 1.00
• P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain C 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 P9WGR1
• Elsewhere: RCSB PDB 5G0T · PDBe 5G0T · UniProt P9WGR1