MolNFT v1 · #191209 · protein
Complex of N-phosphonacetyl-L-aspartate with aspartate carbamoyltransferase. X-ray refinement, analysis of conformational changes and catalytic and allosteric mechanisms
8ATC · Aspartate carbamoyltransferase (R state), catalytic chain: “Complex of N-phosphonacetyl-L-aspartate with aspartate carbamoyltransferase. X-ray refinement, analysis of…”. X-ray diffraction, 2 ligands (PAL, ZN), 6 pockets (best…
- PDB
- 8ATC
- Type
- protein
- Length
- 912 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase (R state), catalytic chain; Aspartate carbamoyltransferase…
- EC
- 2.1.3.2
- UniProt
- P0A786, P0A7F3
- Ligands
- PAL, ZN
- Pockets
- 6 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase (R state), catalytic chain (EC 2.1.3.2) | protein | 310 | 41% helix, 15% strand | P0A786 |
| B, D | Aspartate carbamoyltransferase regulatory chain | protein | 146 | 16% helix, 34% strand | P0A7F3 |
Ligands and binding sites
- PAL · N-(phosphonacetyl)-L-aspartic acid · ligand · 2 copies · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.61 | 0.87 | 23 | PAL |
| 2 | 111 | 0.61 | 0.87 | 23 | PAL |
| 3 | 106 | 0.41 | 0.77 | 17 | empty |
| 4 | 79 | 0.39 | 0.78 | 19 | empty |
| 5 | 116 | 0.38 | 0.74 | 21 | empty |
Interfaces
3 interfaces between chains.
- C–D · 867 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 828 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 817 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 8ATC · Complex of N-phosphonacetyl-L-aspartate with aspartate carbamoyltransferase. X-ray… · 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 P0A786
- Every structure of UniProt P0A7F3
- Elsewhere: RCSB PDB 8ATC · PDBe 8ATC · UniProt P0A786 · UniProt P0A7F3
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