MolNFT v1 · #95812 · protein
Crystal structures of fabi from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold
4J1N · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structures of fabi from F. tularensis in complex with novel inhibitors based on the benzimidazole…”. X-ray diffraction, 2 ligands (NAD, 1JN), 3 pockets (best druggability…
- PDB
- 4J1N
- Type
- protein
- Length
- 516 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
- Q5NGQ3
- Ligands
- NAD, 1JN
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 258 | 50% helix, 14% strand | Q5NGQ3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 1JN · 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
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 | 585 | 0.79 | 0.85 | 48 | NAD, 1JN |
| 2 | 581 | 0.79 | 0.84 | 52 | NAD, 1JN |
| 3 | 186 | 0.42 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1374 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4J1N · Crystal structures of FabI from F. tularensis in complex with novel inhibitors based on… · 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 Q5NGQ3
- Elsewhere: RCSB PDB 4J1N · PDBe 4J1N · UniProt Q5NGQ3
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