MolNFT v1 · #31305 · protein
CU/ZN superoxide dismutase from neisseria meningitidis K91Q, K94Q double mutant
2AQT · Superoxide dismutase [cu-zn]: “CU/ZN superoxide dismutase from neisseria meningitidis K91Q, K94Q double mutant”. X-ray diffraction, 4 ligands (CU1, ZN, CU), 2 pockets (best druggability 0.70). MolNFT v1 #31305 on GenesisL1: 3D…
- PDB
- 2AQT
- Type
- protein
- Length
- 465 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Superoxide dismutase [cu-zn]
- EC
- 1.15.1.1
- UniProt
- Q59623
- Ligands
- CU1, ZN, CU, SO4
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 7% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, B, A | Superoxide dismutase [cu-zn] (EC 1.15.1.1) | protein | 155 | 7% helix, 39% strand | Q59623 |
Ligands and binding sites
- CU1 · Copper (I) ion · metal · 3 copies · chains C, B, A
- ZN · Zinc ion · metal · 3 copies · chains C, B, A
- CU · Copper (II) ion · metal · 2 copies · chains C, B, A
- SO4 · Sulfate ion · ion · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 58 | 0.70 | 0.97 | 20 | empty |
| 2 | 723 | 0.68 | 0.76 | 76 | empty |
Interfaces
3 interfaces between chains.
- B–A · 964 Ų buried · 10 hydrogen bonds · protein-protein
- C–A · 471 Ų buried · 8 hydrogen bonds · protein-protein
- C–B · 155 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2AQT · CU/ZN superoxide dismutase from neisseria meningitidis K91Q, K94Q double mutant · the same entry in another collection · chain C against C, TM-score 1.00
- Q59623 · AlphaFold monomer V2.0 prediction for superoxide dismutase [cu-zn] (Q59623) · 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 Q59623
- Elsewhere: RCSB PDB 2AQT · PDBe 2AQT · UniProt Q59623
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