MolNFT v1 · #63259 · protein
Crystal structure of plasmodium berghei enoyl-acyl-carrier-protein reductase with triclosan
3F4B · Enoyl-acyl carrier protein reductase: “Crystal structure of plasmodium berghei enoyl-acyl-carrier-protein reductase with triclosan”. X-ray diffraction, 2 ligands (NAD, TCL), 12 pockets (best druggability 0.84). MolNFT v1 #63259 on…
- PDB
- 3F4B
- Type
- protein
- Length
- 1,144 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acyl carrier protein reductase
- EC
- 1.3.1.9
- UniProt
- Q6TEI5
- Ligands
- NAD, TCL
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 284 | 47% helix, 17% strand | Q6TEI5 |
| B, D | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 289 | 42% helix, 17% strand | Q6TEI5 |
| C | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 282 | 46% helix, 17% strand | Q6TEI5 |
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
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1105 | 0.84 | 0.85 | 61 | empty |
| 2 | 610 | 0.82 | 0.87 | 48 | NAD, TCL |
| 3 | 626 | 0.81 | 0.86 | 49 | NAD, TCL |
| 4 | 574 | 0.81 | 0.86 | 48 | NAD, TCL |
| 5 | 652 | 0.80 | 0.85 | 55 | NAD, TCL |
Interfaces
6 interfaces between chains.
- A–C · 1763 Ų buried · 33 hydrogen bonds · protein-protein
- B–D · 1755 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 1507 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 1504 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 739 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3F4B · Crystal structure of Plasmodium berghei Enoyl-acyl-carrier-protein reductase 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 Q6TEI5
- Elsewhere: RCSB PDB 3F4B · PDBe 3F4B · UniProt Q6TEI5
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