MolNFT v1 · #10785 · protein
Crystal structure of thermus thermophilus HB8 argininosuccinate synthetase in complex with ATP and citrulline
1J21: “Crystal structure of thermus thermophilus HB8 argininosuccinate synthetase in complex with ATP and citrulline”. X-ray diffraction, 2 ligands (ATP, CIR), 9 pockets (best druggability 0.90). MolNFT v1 #10785 on GenesisL1: 3D…
- PDB
- 1J21
- Type
- protein
- Length
- 1,520 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Argininosuccinate synthetase
- EC
- 6.3.4.5
- UniProt
- P59846
- Ligands
- ATP, CIR
- Pockets
- 9 · best druggability 0.90
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Argininosuccinate synthetase (EC 6.3.4.5) | protein | 380 | 46% helix, 21% strand | P59846 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains A, B, C, D
- CIR · Citrulline · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 665 | 0.90 | 0.95 | 75 | empty |
| 2 | 1145 | 0.89 | 0.90 | 114 | empty |
| 3 | 1131 | 0.88 | 0.90 | 120 | empty |
| 4 | 841 | 0.77 | 0.80 | 80 | ATP, CIR |
| 5 | 793 | 0.76 | 0.80 | 84 | ATP, CIR |
Interfaces
6 interfaces between chains.
- C–D · 4327 Ų buried · 56 hydrogen bonds · protein-protein
- A–B · 4272 Ų buried · 60 hydrogen bonds · protein-protein
- A–D · 1226 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 1209 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 905 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1J21 · Crystal Structure of Thermus thermophilus HB8 Argininosuccinate Synthetase in complex… · the same entry in another collection · chain D against D, TM-score 1.00
- P59846 · AlphaFold monomer V2.0 prediction for argininosuccinate synthase (P59846) · a predicted model of the same protein · chain C 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 P59846
- Elsewhere: RCSB PDB 1J21 · PDBe 1J21 · UniProt P59846
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