MolNFT v1 · #30493 · protein
Structure of D236A mutant E. COLI aspartate transcarbamoylase in presence of phosphonoacetamide at 2.90 a resolution
2A0F · Aspartate carbamoyltransferase catalytic chain: “Structure of D236A mutant E. COLI aspartate transcarbamoylase in presence of phosphonoacetamide at 2.90 a…”. X-ray diffraction, 2 ligands (PCT, ZN), 17 pockets (best druggability…
- PDB
- 2A0F
- Type
- protein
- Length
- 912 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase catalytic chain; Aspartate carbamoyltransferase regulatory…
- EC
- 2.1.3.2
- UniProt
- P0A786, P0A7F3
- Ligands
- PCT, ZN
- Pockets
- 17 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase catalytic chain (EC 2.1.3.2) | protein | 310 | 31% helix, 14% strand | P0A786 |
| B, D | Aspartate carbamoyltransferase regulatory chain | protein | 146 | 5% helix, 23% strand | P0A7F3 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 258 | 0.82 | 0.94 | 38 | empty |
| 2 | 148 | 0.75 | 0.93 | 34 | empty |
| 3 | 105 | 0.75 | 0.95 | 23 | empty |
| 4 | 138 | 0.69 | 0.89 | 33 | empty |
| 5 | 118 | 0.69 | 0.90 | 25 | empty |
Interfaces
3 interfaces between chains.
- B–D · 805 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 762 Ų buried · 13 hydrogen bonds · protein-protein
- C–D · 741 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2A0F · Structure of D236A mutant E. coli Aspartate Transcarbamoylase in presence of… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A786 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.95
- P0A7F3 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase regulatory chain… · a predicted model of the same protein · chain B against A, TM-score 0.89
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 P0A786
- Every structure of UniProt P0A7F3
- Elsewhere: RCSB PDB 2A0F · PDBe 2A0F · UniProt P0A786 · UniProt P0A7F3
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