MolNFT v1 · #46101 · protein
C123AV mutant of E. COLI succinyl-CoA synthetase
2NUA · Succinyl-CoA ligase [ADP-forming] subunit alpha: “C123AV mutant of E. COLI succinyl-CoA synthetase”. X-ray diffraction, 3 ligands (COA, SO4, PO4), 14 pockets (best druggability 0.83). MolNFT v1 #46101 on GenesisL1: 3D structure…
- PDB
- 2NUA
- Type
- protein
- Length
- 1,347 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Succinyl-CoA ligase [ADP-forming] subunit alpha; Succinyl-CoA synthetase beta chain
- EC
- 6.2.1.5
- UniProt
- P0AGE9, P0A836
- Ligands
- COA, SO4, PO4
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Succinyl-CoA ligase [ADP-forming] subunit alpha (EC 6.2.1.5) | protein | 287 | 37% helix, 23% strand | P0AGE9 |
| B | Succinyl-CoA synthetase beta chain (EC 6.2.1.5) | protein | 388 | 38% helix, 25% strand | P0A836 |
| E | Succinyl-CoA synthetase beta chain (EC 6.2.1.5) | protein | 385 | 38% helix, 25% strand | P0A836 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, E, B, D
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, E, D
- PO4 · Phosphate ion · ion · 2 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 823 | 0.83 | 0.86 | 121 | SO4 |
| 2 | 431 | 0.77 | 0.86 | 55 | PO4, COA |
| 3 | 220 | 0.69 | 0.86 | 38 | PO4 |
| 4 | 293 | 0.66 | 0.82 | 44 | empty |
| 5 | 98 | 0.64 | 0.90 | 24 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1826 Ų buried · 19 hydrogen bonds · protein-protein
- D–E · 1781 Ų buried · 17 hydrogen bonds · protein-protein
- B–E · 876 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 230 Ų buried · 1 hydrogen bond · protein-protein
- A–E · 226 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 2NUA · C123aV Mutant of E. coli Succinyl-CoA Synthetase · the same entry in another collection · chain A against A, TM-score 1.00
- P0AGE9 · AlphaFold monomer V2.0 prediction for succinate--CoA ligase [ADP- forming] subunit alpha… · a predicted model of the same protein · chain A against A, TM-score 0.99
- P0A836 · AlphaFold monomer V2.0 prediction for succinate--CoA ligase [ADP- forming] subunit beta… · a predicted model of the same protein · chain E 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 P0AGE9
- Every structure of UniProt P0A836
- Elsewhere: RCSB PDB 2NUA · PDBe 2NUA · UniProt P0AGE9 · UniProt P0A836
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