MolNFT v1 · #92156 · protein
E. COLI aspartate transcarbamoylase complexed with CTP, UTP, and MG2+
4FYY · Aspartate carbamoyltransferase catalytic chain: “E. COLI aspartate transcarbamoylase complexed with CTP, UTP, and MG2+”. X-ray diffraction, 4 ligands (UTP, CTP, ZN), 10 pockets (best druggability 0.62). MolNFT v1 #92156 on…
- PDB
- 4FYY
- Type
- protein
- Length
- 915 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
- UTP, CTP, ZN, MG
- Pockets
- 10 · best druggability 0.62
Structure
x-ray diffraction · 3 distinct chains · 26% helix, 27% 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 | Aspartate carbamoyltransferase regulatory chain | protein | 147 | 12% helix, 38% strand | P0A7F3 |
| D | Aspartate carbamoyltransferase regulatory chain | protein | 148 | 11% helix, 39% strand | P0A7F3 |
Ligands and binding sites
- UTP · Uridine 5'-triphosphate · ligand · 2 copies · chains B, D
- CTP · Cytidine-5'-triphosphate · ligand · 2 copies · chains B, D
- ZN · Zinc ion · metal · 2 copies · chains B, D
- MG · Magnesium 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 | 277 | 0.62 | 0.80 | 32 | empty |
| 2 | 265 | 0.59 | 0.79 | 31 | empty |
| 3 | 162 | 0.49 | 0.77 | 22 | empty |
| 4 | 130 | 0.47 | 0.78 | 24 | empty |
| 5 | 71 | 0.44 | 0.81 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1022 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 745 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 677 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4FYY · E. coli Aspartate Transcarbamoylase Complexed with CTP, UTP, and Mg2+ · 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 4FYY · PDBe 4FYY · UniProt P0A786 · UniProt P0A7F3
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