MolNFT v1 · #58097 · protein
Crystal structures of phosphonoacetamide ligated T and phosphonoacetamide and malonate ligated R states of aspartate carbamoyltransferase at 2.8-ångströms resolution and neutral pH
3AT1 · Aspartate carbamoyltransferase (T state), catalytic chain: “Crystal structures of phosphonoacetamide ligated T and phosphonoacetamide and malonate ligated R states of…”. X-ray diffraction, 2 ligands (PCT, ZN), 11 pockets (best…
- PDB
- 3AT1
- Type
- protein
- Length
- 912 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase (T state), catalytic chain; Aspartate carbamoyltransferase…
- EC
- 2.1.3.2
- UniProt
- P0A786, P0A7F3
- Ligands
- PCT, ZN
- Pockets
- 11 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase (T state), catalytic chain (EC 2.1.3.2) | protein | 310 | 39% helix, 16% strand | P0A786 |
| B, D | Aspartate carbamoyltransferase regulatory chain | protein | 146 | 13% helix, 34% strand | P0A7F3 |
Ligands and binding sites
- PCT · Phosphonoacetamide · 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
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 287 | 0.59 | 0.78 | 32 | PCT |
| 2 | 152 | 0.55 | 0.81 | 19 | empty |
| 3 | 238 | 0.55 | 0.78 | 23 | PCT |
| 4 | 75 | 0.54 | 0.86 | 23 | empty |
| 5 | 144 | 0.50 | 0.79 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–D · 831 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 717 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 692 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 3AT1 · Crystal structures of phosphonoacetamide ligated T and phosphonoacetamide and malonate… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A7F3 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase regulatory chain… · a predicted model of the same protein · chain B against A, TM-score 0.94
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 P0A786
- Every structure of UniProt P0A7F3
- Elsewhere: RCSB PDB 3AT1 · PDBe 3AT1 · UniProt P0A786 · UniProt P0A7F3
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