MolNFT v1 · #153644 · protein
Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with N-(phosphonacetyl)-L-aspartic acid (pala).
6JKT · Aspartate carbamoyltransferase: “Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with…”. X-ray diffraction, 1 ligand (PAL), 20 pockets (best druggability 0.81). MolNFT v1 #153644 on GenesisL1: 3D…
- PDB
- 6JKT
- Type
- protein
- Length
- 1,889 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
- PAL
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 5 distinct chains · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 310 | 46% helix, 15% strand | O15636 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 323 | 47% helix, 15% strand | O15636 |
| D | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 321 | 47% helix, 14% strand | O15636 |
| E | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 327 | 46% helix, 15% strand | O15636 |
| F | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 298 | 46% helix, 15% strand | O15636 |
Ligands and binding sites
- PAL · N-(phosphonacetyl)-L-aspartic acid · ligand · 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, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 367 | 0.81 | 0.90 | 49 | empty |
| 2 | 334 | 0.80 | 0.90 | 36 | empty |
| 3 | 352 | 0.73 | 0.84 | 45 | empty |
| 4 | 61 | 0.72 | 0.99 | 20 | PAL |
| 5 | 62 | 0.72 | 0.98 | 21 | PAL |
Interfaces
10 interfaces between chains.
- B–C · 1267 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1264 Ų buried · 23 hydrogen bonds · protein-protein
- D–E · 1263 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1253 Ų buried · 20 hydrogen bonds · protein-protein
- D–F · 1192 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6JKT · 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 6JKT · PDBe 6JKT · UniProt O15636
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