MolNFT v1 · #106839 · protein
Structure of the enoyl-acp reductase of mycobacterium tuberculosis inha, inhibited with the active metabolite of isoniazid
4TRO · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Structure of the enoyl-acp reductase of mycobacterium tuberculosis inha, inhibited with the active metabolite…”. X-ray diffraction, 3 ligands (NAD, ZID, NA), 2 pockets (best…
- PDB
- 4TRO
- Type
- protein
- Length
- 268 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- M9TGV3
- Ligands
- NAD, ZID, NA
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 16% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- ZID · Isonicotinic-acetyl-nicotinamide-adenine dinucleotide · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 658 | 0.78 | 0.83 | 52 | NAD, ZID |
| 2 | 84 | 0.39 | 0.77 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4TRO · Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with… · the same entry in another collection · chain A against A, TM-score 1.00
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 M9TGV3
- Elsewhere: RCSB PDB 4TRO · PDBe 4TRO · UniProt M9TGV3
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