MolNFT v1 · #95102 · protein
Crystal structure of plasmodium falciparum fabi complexed with NAD and inhibitor 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
4IGE · Enoyl-acyl carrier reductase: “Crystal structure of plasmodium falciparum fabi complexed with NAD and inhibitor…”. X-ray diffraction, 3 ligands (CHJ, NAD, SO4), 7 pockets (best druggability 0.81). MolNFT v1 #95102 on GenesisL1: 3D…
- PDB
- 4IGE
- Type
- protein
- Length
- 571 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acyl carrier reductase
- EC
- 1.3.1.9
- UniProt
- C6KSZ2
- Ligands
- CHJ, NAD, SO4
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 284 | 47% helix, 17% strand | C6KSZ2 |
| B | Enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 287 | 46% helix, 17% strand | C6KSZ2 |
Ligands and binding sites
- CHJ · 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one · ligand · 2 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 518 | 0.81 | 0.87 | 46 | CHJ, NAD |
| 2 | 536 | 0.80 | 0.86 | 49 | CHJ, NAD |
| 3 | 184 | 0.57 | 0.80 | 27 | empty |
| 4 | 195 | 0.56 | 0.79 | 22 | empty |
| 5 | 259 | 0.52 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1654 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 4IGE · Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor… · 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 C6KSZ2
- Elsewhere: RCSB PDB 4IGE · PDBe 4IGE · UniProt C6KSZ2
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