MolNFT v1 · #2411 · protein
M.TB. enoyl-acp reductase (inha) in complex with NAD+ and C16-fatty- acyl-substrate
1BVR · Protein (enoyl-acyl carrier protein (acp) reductase): “M.TB. enoyl-acp reductase (inha) in complex with NAD+ and C16-fatty- acyl-substrate”. X-ray diffraction, 2 ligands (NAD, THT), 17 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 1BVR
- Type
- protein
- Length
- 1,608 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (enoyl-acyl carrier protein (acp) reductase)
- EC
- 1.3.1.9
- UniProt
- P0A5Y6
- Ligands
- NAD, THT
- Pockets
- 17 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Protein (enoyl-acyl carrier protein (acp) reductase) (EC 1.3.1.9) | protein | 268 | 43% helix, 16% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- THT · Trans-2-hexadecenoyl-(N-acetyl-cysteamine)-thioester · ligand · 4 copies · chains A, B, C, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1152 | 0.81 | 0.83 | 54 | empty |
| 2 | 715 | 0.79 | 0.83 | 55 | NAD, THT |
| 3 | 780 | 0.78 | 0.81 | 65 | NAD, THT |
| 4 | 725 | 0.78 | 0.82 | 55 | NAD, THT |
| 5 | 706 | 0.78 | 0.82 | 51 | NAD, THT |
Interfaces
9 interfaces between chains.
- E–F · 1583 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1546 Ų buried · 15 hydrogen bonds · protein-protein
- C–D · 1534 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1436 Ų buried · 19 hydrogen bonds · protein-protein
- C–F · 1429 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 1BVR · M.TB. enoyl-acp reductase (inha) in complex with NAD+ and C16-fatty-acyl-substrate · 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 1BVR · PDBe 1BVR · UniProt P0A5Y6
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