MolNFT v1 · #107849 · protein
The structure of a tetrameric alpha-carbonic anhydrase from thermovibrio ammonificans reveals a core formed around intermolecular disulfides, which contribute to its thermostability.
4UOV · Carbonate dehydratase: “The structure of a tetrameric alpha-carbonic anhydrase from thermovibrio ammonificans reveals a core formed…”. X-ray diffraction, 4 ligands (AZM, ZN, CL), 15 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 4UOV
- Type
- protein
- Length
- 1,350 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonate dehydratase
- EC
- 4.2.1.1
- UniProt
- E8T502
- Ligands
- AZM, ZN, CL, SO4
- Pockets
- 15 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Carbonate dehydratase (EC 4.2.1.1) | protein | 225 | 17% helix, 34% strand | E8T502 |
Ligands and binding sites
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · 6 copies · chains A, B, C, D, E, F
- ZN · Zinc ion · metal · 6 copies · chains A, B, C, D, E, F
- CL · Chloride ion · ion · 15 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D, E, F
- PEG · Di(hydroxyethyl)ether · additive · 8 copies · chains A, B, C, E, F
- B3P · 2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1,3-diol · additive · 5 copies · chains A, E, C, D, F
- PGE · Triethylene glycol · additive · 5 copies · chains B, C, D, E, F
- PE3 · 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol · additive · 3 copies · chains A, B, F
- TLA · L(+)-tartaric acid · additive · 3 copies · chains A, B, F
- PG5 · 1-methoxy-2-[2-(2-methoxy-ethoxy]-ethane · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.73 | 0.99 | 16 | empty |
| 2 | 58 | 0.72 | 0.98 | 15 | empty |
| 3 | 57 | 0.71 | 0.98 | 16 | empty |
| 4 | 749 | 0.70 | 0.77 | 78 | B3P, PEG |
| 5 | 736 | 0.68 | 0.75 | 78 | empty |
Interfaces
8 interfaces between chains.
- E–F · 918 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 913 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 906 Ų buried · 9 hydrogen bonds · protein-protein
- A–E · 496 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 252 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4UOV · The structure of a tetrameric alpha-carbonic anhydrase from Thermovibrio ammonificans… · the same entry in another collection · chain A against A, TM-score 1.00
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 E8T502
- Elsewhere: RCSB PDB 4UOV · PDBe 4UOV · UniProt E8T502
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