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The crystal structure of an alpha carbonic anhydrase from the extremophilic bacterium sulfurihydrogenibium yellowstonense YO3AOP1
Analyse The crystal structure of an alpha carbonic anhydrase from the extremophilic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4G7A
- Type
- protein
- Length
- 449 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonate dehydratase
- EC
- 4.2.1.1
- UniProt
- B2V8E3
- Ligands
- AZM, ZN
- Pockets
- 3 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonate dehydratase (EC 4.2.1.1) | protein | 224 | 18% helix, 34% strand | B2V8E3 |
| B | Carbonate dehydratase (EC 4.2.1.1) | protein | 225 | 18% helix, 35% strand | B2V8E3 |
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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 138 | 0.49 | 0.79 | 22 | AZM |
| 2 | 142 | 0.49 | 0.78 | 24 | AZM |
| 3 | 57 | 0.39 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1191 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4G7A · 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 B2V8E3
- Elsewhere: RCSB PDB 4G7A · PDBe 4G7A · UniProt B2V8E3
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