MolNFT v1 · #46033 · protein
Enoyl acyl carrier protein reductase inha in complex with N- (4-methylbenzoyl)-4-benzylpiperidine
2NSD · Enoyl-[acyl-carrier-protein] reductase: “Enoyl acyl carrier protein reductase inha in complex with N- (4-methylbenzoyl)-4-benzylpiperidine”. X-ray diffraction, 2 ligands (NAD, 4PI), 8 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 2NSD
- 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
- EC
- 1.3.1.9
- UniProt
- P0A5Y6
- Ligands
- NAD, 4PI
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase (EC 1.3.1.9) | protein | 268 | 46% helix, 17% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 4PI · N-(4-methylbenzoyl)-4-benzylpiperidine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 686 | 0.82 | 0.86 | 61 | NAD, 4PI |
| 2 | 655 | 0.82 | 0.86 | 61 | NAD, 4PI |
| 3 | 126 | 0.45 | 0.77 | 22 | empty |
| 4 | 131 | 0.42 | 0.76 | 21 | empty |
| 5 | 85 | 0.39 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1579 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 2NSD · Enoyl acyl carrier protein reductase InhA in complex 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 P0A5Y6
- Elsewhere: RCSB PDB 2NSD · PDBe 2NSD · UniProt P0A5Y6
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