MolNFT v1 · #109543 · protein
The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium sulfurihydrogenibium azorense.
4X5S · Carbonic anhydrase (carbonate dehydratase): “The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium sulfurihydrogenibium…”. X-ray diffraction, 2 ligands (AZM, ZN), 2 pockets (best druggability 0.50).…
- PDB
- 4X5S
- Type
- protein
- Length
- 446 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase (carbonate dehydratase)
- EC
- 4.2.1.1
- UniProt
- C1DTU5
- Ligands
- AZM, ZN
- Pockets
- 2 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase (carbonate dehydratase) (EC 4.2.1.1) | protein | 223 | 17% helix, 35% strand | C1DTU5 |
Ligands and binding sites
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.50 | 0.78 | 24 | AZM |
| 2 | 153 | 0.47 | 0.77 | 24 | AZM |
Interfaces
1 interface between chains.
- A–B · 1077 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4X5S · The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium… · 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 C1DTU5
- Elsewhere: RCSB PDB 4X5S · PDBe 4X5S · UniProt C1DTU5
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