MolNFT v1 · #136414 · protein
2.15 ångström resolution crystal structure of argininosuccinate synthase from bordetella pertussis
5US8: “2.15 ångström resolution crystal structure of argininosuccinate synthase from bordetella pertussis”. X-ray diffraction, 2 ligands (ADN, SO4), 9 pockets (best druggability 0.83). MolNFT v1 #136414 on GenesisL1: 3D structure, binding…
- PDB
- 5US8
- Type
- protein
- Length
- 890 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Argininosuccinate synthase
- EC
- 6.3.4.5
- UniProt
- Q7VTJ9
- Ligands
- ADN, SO4
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Argininosuccinate synthase (EC 6.3.4.5) | protein | 445 | 42% helix, 19% strand | Q7VTJ9 |
Ligands and binding sites
- ADN · Adenosine · ligand · chains A, B
- SO4 · Sulfate ion · ion
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 3 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 337 | 0.83 | 0.93 | 52 | ADN |
| 2 | 124 | 0.78 | 0.96 | 27 | empty |
| 3 | 1118 | 0.75 | 0.78 | 89 | empty |
| 4 | 1188 | 0.75 | 0.78 | 85 | EPE |
| 5 | 410 | 0.59 | 0.75 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 4782 Ų buried · 64 hydrogen bonds · protein-protein
Compared structures
- 5US8 · 2.15 Angstrom Resolution Crystal Structure of Argininosuccinate Synthase from Bordetella… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7VTJ9 · AlphaFold monomer V2.0 prediction for argininosuccinate synthase (Q7VTJ9) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 Q7VTJ9
- Elsewhere: RCSB PDB 5US8 · PDBe 5US8 · UniProt Q7VTJ9
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