Research workbench
Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acp reductase.
Analyse Synthesis, biological activity, and X-ray crystal structural analysis of diaryl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2FOI
- Type
- protein
- Length
- 578 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acyl carrier reductase
- EC
- 1.3.1.9
- Ligands
- NAD, JPA
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 229 | 46% helix, 20% strand | — |
| C, D | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 60 | 50% helix, 7% strand | — |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, C, B, D
- JPA · 4-(2,4-dichlorophenoxy)-2'-methylbiphenyl-3-ol · ligand · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.82 | 0.88 | 47 | NAD, JPA |
| 2 | 547 | 0.82 | 0.87 | 47 | NAD, JPA |
| 3 | 215 | 0.58 | 0.80 | 27 | empty |
| 4 | 203 | 0.57 | 0.80 | 26 | empty |
| 5 | 286 | 0.54 | 0.76 | 24 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1634 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 1629 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 1021 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 412 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 395 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2FOI · Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether… · 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
- Elsewhere: RCSB PDB 2FOI · PDBe 2FOI
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