MolNFT v1 · #90988 · protein
A second allosteric site in E. COLI aspartate transcarbamoylase: R- state atcase with UTP bound
4F04 · Aspartate carbamoyltransferase catalytic chain: “A second allosteric site in E. COLI aspartate transcarbamoylase: R- state atcase with UTP bound”. X-ray diffraction, 3 ligands (PAL, UTP, ZN), 10 pockets (best druggability 0.62).…
- PDB
- 4F04
- Type
- protein
- Length
- 906 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
- PAL, UTP, ZN
- Pockets
- 10 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase catalytic chain (EC 2.1.3.2) | protein | 310 | 41% helix, 16% strand | P0A786 |
| B, D | Aspartate carbamoyltransferase regulatory chain (EC 2.1.3.2) | protein | 143 | 15% helix, 41% strand | P0A7F3 |
Ligands and binding sites
- PAL · N-(phosphonacetyl)-L-aspartic acid · ligand · 2 copies · chains A, C
- UTP · Uridine 5'-triphosphate · ligand · 2 copies · chains B, D
- 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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 111 | 0.62 | 0.87 | 29 | PAL |
| 2 | 104 | 0.60 | 0.87 | 22 | PAL |
| 3 | 86 | 0.43 | 0.79 | 14 | empty |
| 4 | 57 | 0.40 | 0.81 | 14 | empty |
| 5 | 87 | 0.39 | 0.77 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 811 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 805 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 801 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4F04 · A Second Allosteric site in E. coli Aspartate Transcarbamoylase: R-state ATCase with UTP… · 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 4F04 · PDBe 4F04 · UniProt P0A786 · UniProt P0A7F3
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