MolNFT v1 · #77198 · protein
Crystal structure of pala-bound aspartate transcarbamoylase from bacillus subtilis
3R7L · Aspartate carbamoyltransferase: “Crystal structure of pala-bound aspartate transcarbamoylase from bacillus subtilis”. X-ray diffraction, 2 ligands (PAL, PO4), 13 pockets (best druggability 0.76). MolNFT v1 #77198 on GenesisL1: 3D…
- PDB
- 3R7L
- Type
- protein
- Length
- 1,740 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate carbamoyltransferase
- EC
- 2.1.3.2
- UniProt
- P05654
- Ligands
- PAL, PO4
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Aspartate carbamoyltransferase (EC 2.1.3.2) | protein | 290 | 41% helix, 17% strand | P05654 |
Ligands and binding sites
- PAL · N-(phosphonacetyl)-L-aspartic acid · ligand · 6 copies · chains A, B, C, D, E, F
- PO4 · Phosphate 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
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 635 | 0.76 | 0.82 | 65 | PO4 |
| 2 | 70 | 0.74 | 0.98 | 21 | PAL |
| 3 | 65 | 0.74 | 0.99 | 22 | PAL |
| 4 | 63 | 0.74 | 0.99 | 22 | PAL |
| 5 | 542 | 0.73 | 0.82 | 58 | PO4 |
Interfaces
9 interfaces between chains.
- A–C · 1062 Ų buried · 17 hydrogen bonds · protein-protein
- D–F · 1052 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1052 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1050 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 1046 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3R7L · Crystal Structure of PALA-bound Aspartate Transcarbamoylase from Bacillus subtilis · the same entry in another collection · chain E against E, TM-score 1.00
- P05654 · AlphaFold monomer V2.0 prediction for aspartate carbamoyltransferase (P05654) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P05654
- Elsewhere: RCSB PDB 3R7L · PDBe 3R7L · UniProt P05654
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