MolNFT v1 · #46074 · protein
Mycobacterium tuberculosis inha bound with pth-NAD adduct
2NTJ · Enoyl-[acyl-carrier-protein] reductase [NADH: “Mycobacterium tuberculosis inha bound with pth-NAD adduct”. X-ray diffraction, 1 ligand (P1H), 3 pockets (best druggability 0.79). MolNFT v1 #46074 on GenesisL1: 3D structure, binding…
- PDB
- 2NTJ
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- 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
- P0A5Y6
- Ligands
- P1H
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH (EC 1.3.1.9) | protein | 268 | 47% helix, 16% strand | P0A5Y6 |
Ligands and binding sites
- P1H · {(2R,3S,4R,5R)-5-[(4S)-3-(aminocarbonyl)-4-(2-propylisonicotinoyl)pyridin-1(4H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}m ethyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 809 | 0.79 | 0.82 | 64 | P1H |
| 2 | 799 | 0.79 | 0.82 | 68 | P1H |
| 3 | 181 | 0.45 | 0.75 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1446 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 2NTJ · Mycobacterium tuberculosis InhA bound with PTH-NAD adduct · 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 P0A5Y6
- Elsewhere: RCSB PDB 2NTJ · PDBe 2NTJ · UniProt P0A5Y6
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