MolNFT v1 · #38790 · protein
Mycobacterium tuberculosis inha bound with eth-NAD adduct
2H9I · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Mycobacterium tuberculosis inha bound with eth-NAD adduct”. X-ray diffraction, 1 ligand (EAD), 1 pocket (best druggability 0.81). MolNFT v1 #38790 on GenesisL1: 3D structure, binding…
- PDB
- 2H9I
- 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
- P0A5Y6
- Ligands
- EAD
- Pockets
- 1 · best druggability 0.81
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 | P0A5Y6 |
Ligands and binding sites
- EAD · {(2R,3S,4R,5R)-5-[(4S)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.81 | 0.83 | 62 | EAD |
Compared structures
- 2H9I · Mycobacterium tuberculosis InhA bound with ETH-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 2H9I · PDBe 2H9I · UniProt P0A5Y6
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