MolNFT v1 · #50391 · protein
Catalytic subunit of M. jannaschii aspartate transcarbamoylase
2RGW · Aspartate carbamoyltransferase: “Catalytic subunit of M. jannaschii aspartate transcarbamoylase”. X-ray diffraction, 1 ligand (SO4), 17 pockets (best druggability 0.84). MolNFT v1 #50391 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2RGW
- Type
- protein
- Length
- 1,794 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- Q58976
- Ligands
- SO4
- Pockets
- 17 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 299 | 45% helix, 15% strand | Q58976 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.84 | 0.85 | 133 | empty |
| 2 | 1065 | 0.84 | 0.85 | 130 | empty |
| 3 | 1066 | 0.84 | 0.85 | 126 | empty |
| 4 | 812 | 0.80 | 0.83 | 110 | empty |
| 5 | 771 | 0.80 | 0.83 | 106 | empty |
Interfaces
15 interfaces between chains.
- E–F · 1070 Ų buried · 18 hydrogen bonds · protein-protein
- D–F · 1063 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1060 Ų buried · 18 hydrogen bonds · protein-protein
- D–E · 1059 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1056 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 2RGW · Catalytic Subunit of M. jannaschii Aspartate Transcarbamoylase · the same entry in another collection · chain C against C, TM-score 1.00
- Q58976 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase (Q58976) · a predicted model of the same protein · chain A against A, TM-score 0.94
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 Q58976
- Elsewhere: RCSB PDB 2RGW · PDBe 2RGW · UniProt Q58976
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