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Crystal structure of truncated aspartate transcarbamoylase from plasmodium falciparum with bound inhibitor O-benzylhydroxylamine
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
- 7ZEA
- 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
- OBZ, NA, SO4
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 44% 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, 16% strand | A0A5K1K910 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 332 | 43% helix, 16% strand | A0A5K1K910 |
Ligands and binding sites
- OBZ · O-benzylhydroxylamine · ligand · 2 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
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 228 | 0.81 | 0.94 | 41 | NA, SO4 |
| 2 | 554 | 0.73 | 0.82 | 61 | empty |
| 3 | 437 | 0.70 | 0.81 | 63 | OBZ |
| 4 | 326 | 0.63 | 0.80 | 39 | OBZ |
| 5 | 196 | 0.53 | 0.78 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1024 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 986 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 965 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7ZEA · 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 7ZEA · PDBe 7ZEA · UniProt A0A5K1K910
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