MolNFT v1 · #122323 · protein
Crystal structure of aspartate transcarbamoylase from plasmodium falciparum (pfatc) with bound citrate
5ILN · Aspartate carbamoyltransferase: “Crystal structure of aspartate transcarbamoylase from plasmodium falciparum (pfatc) with bound citrate”. X-ray diffraction, 1 ligand (PO4), 7 pockets (best druggability 0.79). MolNFT v1 #122323 on…
- PDB
- 5ILN
- Type
- protein
- Length
- 1,009 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- Q8IDP8
- Ligands
- PO4
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 331 | 44% helix, 15% strand | Q8IDP8 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 335 | 46% helix, 15% strand | Q8IDP8 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 343 | 45% helix, 15% strand | Q8IDP8 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 3 copies · chains A, B, C
- GOL · Glycerol · additive · 4 copies · chains A, B, C
- FLC · Citrate anion · additive · chains A, C
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 | 815 | 0.79 | 0.83 | 95 | empty |
| 2 | 347 | 0.71 | 0.84 | 38 | PO4 |
| 3 | 151 | 0.70 | 0.90 | 33 | FLC, PO4 |
| 4 | 176 | 0.60 | 0.83 | 22 | PO4 |
| 5 | 326 | 0.59 | 0.77 | 45 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1138 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 897 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 861 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (oxidation).
Compared structures
- 5ILN · Crystal structure of Aspartate Transcarbamoylase from Plasmodium falciparum (PfATC) 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 Q8IDP8
- Elsewhere: RCSB PDB 5ILN · PDBe 5ILN · UniProt Q8IDP8
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