MolNFT v1 · #81159 · protein
Crystal structure of fabi, an enoyl reductase from F. tularensis, in complex with a novel and potent inhibitor
3UIC · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of fabi, an enoyl reductase from F. tularensis, in complex with a novel and potent inhibitor”. X-ray diffraction, 2 ligands (NAD, 09T), 20 pockets (best druggability…
- PDB
- 3UIC
- Type
- protein
- Length
- 4,127 residues
- Chains
- 16
- 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, 09T
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, F, H, I, K, N, P | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 259 | 50% helix, 15% strand | Q5NGQ3 |
| B, G, J, L, M | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 257 | 50% helix, 15% strand | Q5NGQ3 |
| D, O | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 256 | 50% helix, 14% strand | Q5NGQ3 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 258 | 50% helix, 15% strand | Q5NGQ3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 16 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
- 09T · 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole · ligand · 16 copies · chains A, C, B, D, E, G, F, H, I, K, J, L, M, O, N, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1056 | 0.85 | 0.86 | 109 | NAD, 09T |
| 2 | 841 | 0.85 | 0.87 | 97 | NAD, 09T |
| 3 | 1197 | 0.84 | 0.85 | 70 | empty |
| 4 | 1143 | 0.83 | 0.84 | 126 | NAD, 09T |
| 5 | 1166 | 0.83 | 0.84 | 50 | empty |
Interfaces
48 interfaces between chains.
- E–F · 1731 Ų buried · 38 hydrogen bonds · protein-protein
- M–N · 1725 Ų buried · 37 hydrogen bonds · protein-protein
- K–L · 1723 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 1722 Ų buried · 40 hydrogen bonds · protein-protein
- O–P · 1722 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 3UIC · Crystal Structure of FabI, an Enoyl Reductase from F. tularensis, in complex with a Novel… · the same entry in another collection · chain H against H, 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 3UIC · PDBe 3UIC · UniProt Q5NGQ3
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