MolNFT v1 · #31075 · protein
T-state active site of aspartate TRANSCARBAMYLASE:CRYSTAL structure of the carbamyl phosphate and L-alanosine ligated enzyme
2AIR · Aspartate carbamoyltransferase catalytic chain: “T-state active site of aspartate TRANSCARBAMYLASE:CRYSTAL structure of the carbamyl phosphate and L-alanosine…”. X-ray diffraction, 3 ligands (CP, AL0, ZN), 10 pockets (best…
- PDB
- 2AIR
- 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
- CP, AL0, ZN
- Pockets
- 10 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | Aspartate carbamoyltransferase catalytic chain (EC 2.1.3.2) | protein | 310 | 40% helix, 16% strand | P0A786 |
| B, H | Aspartate carbamoyltransferase regulatory chain | protein | 153 | 11% helix, 24% strand | P0A7F3 |
Ligands and binding sites
- CP · Phosphoric acid mono(formamide)ester · ligand · 2 copies · chains A, G
- AL0 · 3-[hydroxy(nitroso)amino]-L-alanine · ligand · 2 copies · chains A, G
- ZN · Zinc ion · metal · 2 copies · chains B, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.64 | 0.78 | 44 | CP, AL0 |
| 2 | 214 | 0.56 | 0.79 | 30 | CP, AL0 |
| 3 | 194 | 0.56 | 0.80 | 36 | empty |
| 4 | 122 | 0.55 | 0.82 | 20 | empty |
| 5 | 133 | 0.55 | 0.82 | 25 | empty |
Interfaces
3 interfaces between chains.
- B–H · 1034 Ų buried · 16 hydrogen bonds · protein-protein
- G–H · 681 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 674 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 2AIR · T-state Active Site of Aspartate Transcarbamylase:Crystal Structure of the Carbamyl… · the same entry in another collection · chain B against B, TM-score 1.00
- P0A786 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase catalytic subunit… · a predicted model of the same protein · chain G against A, TM-score 0.97
- P0A7F3 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase regulatory chain… · a predicted model of the same protein · chain B against A, TM-score 0.88
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 2AIR · PDBe 2AIR · UniProt P0A786 · UniProt P0A7F3
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