Research workbench
E. COLI aspartate transcarbamoylase complexed with N- phosphonacetyl-L-asparagine
Analyse E. COLI aspartate transcarbamoylase complexed with N… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2IPO
- Type
- protein
- Length
- 926 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
- 1IP, MAE, ZN
- Pockets
- 8 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 23% 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 | protein | 153 | 15% helix, 37% strand | P0A7F3 |
Ligands and binding sites
- 1IP · N~2~-(phosphonoacetyl)-L-asparagine · ligand · 2 copies · chains A, C
- MAE · Maleic acid · ligand · 2 copies · chains C
- ZN · Zinc ion · metal · 2 copies · chains B, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 274 | 0.65 | 0.81 | 43 | empty |
| 2 | 120 | 0.62 | 0.88 | 30 | 1IP, MAE |
| 3 | 226 | 0.58 | 0.79 | 26 | empty |
| 4 | 101 | 0.57 | 0.86 | 21 | 1IP |
| 5 | 69 | 0.43 | 0.80 | 13 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1083 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 806 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 801 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 2IPO · E. coli Aspartate Transcarbamoylase complexed with N-phosphonacetyl-L-asparagine · 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 C against A, TM-score 0.96
- P0A7F3 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase regulatory chain… · a predicted model of the same protein · chain B against A, TM-score 0.91
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 2IPO · PDBe 2IPO · UniProt P0A786 · UniProt P0A7F3
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