MolNFT v1 · #153656 · protein
Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with aspartate (asp) and phosphate (pi).
6JL5 · Aspartate carbamoyltransferase: “Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with aspartate (asp) and…”. X-ray diffraction, 2 ligands (ASP, PO4), 20 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 6JL5
- Type
- protein
- Length
- 1,899 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- O15636
- Ligands
- ASP, PO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 317 | 47% helix, 15% strand | O15636 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 327 | 45% helix, 15% strand | O15636 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 306 | 44% helix, 15% strand | O15636 |
| D | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 311 | 46% helix, 15% strand | O15636 |
| E | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 314 | 45% helix, 15% strand | O15636 |
| F | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 324 | 47% helix, 15% strand | O15636 |
Ligands and binding sites
- ASP · Aspartic acid · ligand · 6 copies · chains A, B, C, D, E, F
- PO4 · Phosphate ion · ion · 6 copies · chains A, B, C, D, E, F
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 414 | 0.81 | 0.89 | 59 | empty |
| 2 | 347 | 0.81 | 0.91 | 47 | empty |
| 3 | 214 | 0.77 | 0.91 | 34 | empty |
| 4 | 72 | 0.73 | 0.97 | 24 | empty |
| 5 | 69 | 0.73 | 0.98 | 23 | PO4, ASP |
Interfaces
10 interfaces between chains.
- B–C · 1284 Ų buried · 19 hydrogen bonds · protein-protein
- D–E · 1281 Ų buried · 19 hydrogen bonds · protein-protein
- E–F · 1269 Ų buried · 22 hydrogen bonds · protein-protein
- D–F · 1252 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1251 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 6JL5 · Crystal structure of aspartate transcarbamoylase from Trypanosoma cruzi in complex 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 O15636
- Elsewhere: RCSB PDB 6JL5 · PDBe 6JL5 · UniProt O15636
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