MolNFT v1 · #21767 · protein
E. COLI aspartate transcarbamylase 240'S loop mutant (K244N)
1SKU · Aspartate carbamoyltransferase catalytic chain: “E. COLI aspartate transcarbamylase 240'S loop mutant (K244N)”. X-ray diffraction, 1 ligand (ZN), 11 pockets (best druggability 0.67). MolNFT v1 #21767 on GenesisL1: 3D structure…
- PDB
- 1SKU
- Type
- protein
- Length
- 916 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
- ZN
- Pockets
- 11 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aspartate carbamoyltransferase catalytic chain (EC 2.1.3.2) | protein | 310 | 35% helix, 15% strand | P0A786 |
| B, D | Aspartate carbamoyltransferase regulatory chain (EC 2.1.3.2) | protein | 148 | 11% helix, 17% strand | P0A7F3 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains B, D
- MLI · Malonate ion · additive · 2 copies · chains A, C
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 | 261 | 0.67 | 0.83 | 38 | empty |
| 2 | 143 | 0.65 | 0.86 | 25 | empty |
| 3 | 132 | 0.61 | 0.85 | 25 | empty |
| 4 | 241 | 0.55 | 0.78 | 40 | MLI |
| 5 | 177 | 0.50 | 0.78 | 34 | MLI |
Interfaces
4 interfaces between chains.
- B–D · 949 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 676 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 650 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 14 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1SKU · E. coli Aspartate Transcarbamylase 240's Loop Mutant (K244N) · 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 A 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 0.90
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 1SKU · PDBe 1SKU · UniProt P0A786 · UniProt P0A7F3
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