MolNFT v1 · #101429 · protein
Crystal structure of the pseudomonas aeruginosa enoyl-acyl carrier protein reductase (fabi) in complex with NAD+ and triclosan
4NR0 · Enoyl-[acyl-carrier-protein] reductase [NADH] fabi: “Crystal structure of the pseudomonas aeruginosa enoyl-acyl carrier protein reductase (fabi) in complex with…”. X-ray diffraction, 2 ligands (NAD, TCL), 11 pockets (best…
- PDB
- 4NR0
- Type
- protein
- Length
- 1,040 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH] fabi
- EC
- 1.3.1.9
- UniProt
- Q9ZFE4
- Ligands
- NAD, TCL
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 259 | 49% helix, 14% strand | Q9ZFE4 |
| C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 261 | 49% helix, 14% strand | Q9ZFE4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- TCL · Triclosan · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1165 | 0.85 | 0.86 | 54 | empty |
| 2 | 475 | 0.80 | 0.87 | 45 | NAD, TCL |
| 3 | 519 | 0.79 | 0.86 | 41 | NAD, TCL |
| 4 | 450 | 0.79 | 0.87 | 41 | NAD, TCL |
| 5 | 493 | 0.79 | 0.86 | 47 | NAD, TCL |
Interfaces
6 interfaces between chains.
- A–B · 1691 Ų buried · 42 hydrogen bonds · protein-protein
- C–D · 1682 Ų buried · 40 hydrogen bonds · protein-protein
- A–C · 1289 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 1285 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 700 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4NR0 · Crystal structure of the Pseudomonas aeruginosa Enoyl-Acyl Carrier Protein Reductase… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9ZFE4 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · a predicted model of the same protein · chain C against A, TM-score 0.99
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 Q9ZFE4
- Elsewhere: RCSB PDB 4NR0 · PDBe 4NR0 · UniProt Q9ZFE4
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