MolNFT v2 · #15877 · protein
Crystal Structure Analysis of Plasmodium falciparum enoyl-acyl-carrier-protein reductase
1NHW · enoyl-acyl carrier reductase: “Crystal Structure Analysis of Plasmodium falciparum enoyl-acyl-carrier-protein reductase”. X-ray diffraction at 2.35, 2 ligands (NAD, TCC), 6 pockets (best druggability 0.82). MolNFT v2 #15877 on…
- PDB
- 1NHW
- Type
- protein
- Length
- 578 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.35
- Source
- Plasmodium falciparum
- Molecule
- enoyl-acyl carrier reductase
- EC
- 1.3.1.9
- UniProt
- Q9BH77
- Ligands
- NAD, TCC
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · resolution 2.35 · 2 distinct chains · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 229 | 47% helix, 21% strand | Q9BH77 |
| C, D | enoyl-acyl carrier reductase (EC 1.3.1.9) | protein | 60 | 50% helix, 7% strand | Q9BH77 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, C, B, D
- TCC · 2-(2,4-dichloro-phenylamino)-phenol · ligand · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.82 | 0.88 | 45 | NAD, TCC |
| 2 | 603 | 0.81 | 0.86 | 51 | NAD, TCC |
| 3 | 207 | 0.58 | 0.80 | 22 | empty |
| 4 | 190 | 0.57 | 0.80 | 23 | empty |
| 5 | 278 | 0.55 | 0.76 | 23 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1632 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 1598 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1028 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 425 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 420 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 1NHW · Crystal structure analysis of plasmodium falciparum enoyl- acyl-carrier-protein reductase · 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 Q9BH77
- Elsewhere: RCSB PDB 1NHW · PDBe 1NHW · UniProt Q9BH77
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