MolNFT v1 · #153642 · protein
Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with carbamoyl phosphate (cp)
6JKR · Aspartate carbamoyltransferase: “Crystal structure of aspartate transcarbamoylase from trypanosoma cruzi in complex with carbamoyl phosphate…”. X-ray diffraction, 1 ligand (CP), 20 pockets (best druggability 0.82). MolNFT v1 #153642…
- PDB
- 6JKR
- Type
- protein
- Length
- 1,872 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
- CP
- Pockets
- 20 · best druggability 0.82
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 | 322 | 47% helix, 14% strand | O15636 |
| B | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 307 | 45% helix, 15% strand | O15636 |
| C | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 303 | 45% helix, 15% strand | O15636 |
| D | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 309 | 46% helix, 15% strand | O15636 |
| E | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 308 | 44% helix, 15% strand | O15636 |
| F | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 323 | 47% helix, 15% strand | O15636 |
Ligands and binding sites
- CP · Phosphoric acid mono(formamide)ester · ligand · 6 copies · chains A, B, C, D, E, F
- GOL · Glycerol · additive · 9 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1036 | 0.82 | 0.84 | 119 | CP |
| 2 | 347 | 0.81 | 0.91 | 44 | empty |
| 3 | 380 | 0.79 | 0.89 | 55 | empty |
| 4 | 83 | 0.75 | 0.98 | 22 | CP |
| 5 | 207 | 0.71 | 0.88 | 26 | CP |
Interfaces
9 interfaces between chains.
- D–E · 1254 Ų buried · 23 hydrogen bonds · protein-protein
- D–F · 1242 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1239 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1216 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 1202 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 6JKR · 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 6JKR · PDBe 6JKR · UniProt O15636
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