MolNFT v1 · #108533 · protein
Enoyl-acyl carrier protein-reductase domain from human fatty acid synthase complexed with triclosan
4W9N · Enoyl-[acyl-carrier-protein] reductase: “Enoyl-acyl carrier protein-reductase domain from human fatty acid synthase complexed with triclosan”. X-ray diffraction, 3 ligands (TCL, NA, CL), 19 pockets (best druggability 0.76). MolNFT…
- PDB
- 4W9N
- Type
- protein
- Length
- 1,262 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase
- EC
- 2.3.1.39
- UniProt
- P49327
- Ligands
- TCL, NA, CL
- Pockets
- 19 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase (EC 2.3.1.39) | protein | 323 | 34% helix, 24% strand | P49327 |
| B | Enoyl-[acyl-carrier-protein] reductase (EC 2.3.1.39) | protein | 311 | 35% helix, 24% strand | P49327 |
| C | Enoyl-[acyl-carrier-protein] reductase (EC 2.3.1.39) | protein | 318 | 34% helix, 24% strand | P49327 |
| D | Enoyl-[acyl-carrier-protein] reductase (EC 2.3.1.39) | protein | 310 | 36% helix, 25% strand | P49327 |
Ligands and binding sites
- TCL · Triclosan · ligand · 2 copies · chains A, B, C, D
- NA · Sodium ion · metal · 4 copies · chains B, C, D
- CL · Chloride ion · ion · 5 copies · chains A, B, C
- IMD · Imidazole · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 912 | 0.76 | 0.80 | 66 | empty |
| 2 | 559 | 0.76 | 0.83 | 53 | IMD, CL |
| 3 | 543 | 0.76 | 0.83 | 52 | IMD, NA |
| 4 | 560 | 0.75 | 0.82 | 55 | IMD, CL |
| 5 | 518 | 0.72 | 0.81 | 49 | IMD |
Interfaces
5 interfaces between chains.
- A–B · 1184 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 1075 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 657 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 399 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 360 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 4W9N · Enoyl-acyl carrier protein-reductase domain from human fatty acid synthase complexed with… · the same entry in another collection · chain B against B, TM-score 1.00
- P49327 · AlphaFold monomer V2.0 prediction for fatty acid synthase (P49327) · a predicted model of the same protein · chain D against A, TM-score 0.93
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 P49327
- Elsewhere: RCSB PDB 4W9N · PDBe 4W9N · UniProt P49327
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