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Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor 2-phenylethan-1-amine
Analyse Crystal structure of truncated aspartate transcarbamoylase from plasmodium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ZGS
- Type
- protein
- Length
- 1,002 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
- PRA, NA, SO4
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 324 | 43% helix, 16% strand | A0A5K1K910 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 346 | 45% helix, 14% strand | A0A5K1K910 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 332 | 42% helix, 17% strand | A0A5K1K910 |
Ligands and binding sites
- PRA · 3-phenylpropylamine · ligand · 3 copies · chains A, C, B
- NA · Sodium ion · metal · chains A, B, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.79 | 0.93 | 36 | NA, SO4 |
| 2 | 507 | 0.74 | 0.83 | 51 | PRA |
| 3 | 375 | 0.70 | 0.82 | 51 | PRA |
| 4 | 370 | 0.63 | 0.78 | 43 | PRA |
| 5 | 239 | 0.54 | 0.77 | 34 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1006 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 996 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 966 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7ZGS · Crystal Structure of truncated aspartate transcarbamoylase from Plasmodium falciparum… · 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 7ZGS · PDBe 7ZGS · UniProt A0A5K1K910
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