MolNFT v1 · #191103 · protein
Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum in complex with fla-01
7ZST · Aspartate carbamoyltransferase: “Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum in complex with fla-01”. X-ray diffraction, 3 ligands (JUF, NA, SO4), 8 pockets (best druggability 0.81). MolNFT…
- PDB
- 7ZST
- Type
- protein
- Length
- 961 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- A0A5K1K910
- Ligands
- JUF, NA, SO4
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 317 | 44% helix, 15% strand | A0A5K1K910 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 329 | 44% helix, 15% strand | A0A5K1K910 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 315 | 45% helix, 15% strand | A0A5K1K910 |
Ligands and binding sites
- JUF · 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide · ligand · chains B, C
- NA · Sodium ion · metal · chains A, B, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 250 | 0.81 | 0.94 | 41 | NA, SO4 |
| 2 | 456 | 0.76 | 0.85 | 54 | JUF |
| 3 | 393 | 0.72 | 0.83 | 52 | empty |
| 4 | 415 | 0.71 | 0.82 | 50 | empty |
| 5 | 424 | 0.65 | 0.79 | 74 | SO4 |
Interfaces
3 interfaces between chains.
- B–C · 1036 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1013 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 995 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7ZST · Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum in… · 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 A0A5K1K910
- Elsewhere: RCSB PDB 7ZST · PDBe 7ZST · UniProt A0A5K1K910
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