MolNFT v1 · #20579 · protein
Crystal structure of the extracellular domain of murine carbonic anhydrase xiv in complex with acetazolamide
1RJ6: “Crystal structure of the extracellular domain of murine carbonic anhydrase xiv in complex with acetazolamide”. X-ray diffraction, 5 ligands (AZM, NAG, BMA), 3 pockets (best druggability 0.74). MolNFT v1 #20579 on GenesisL1: 3D…
- PDB
- 1RJ6
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase xiv
- EC
- 4.2.1.1
- UniProt
- Q9WVT6
- Ligands
- AZM, NAG, BMA, MAN, ZN
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase xiv (EC 4.2.1.1) | protein | 259 | 14% helix, 29% strand | Q9WVT6 |
| B | Carbonic anhydrase xiv (EC 4.2.1.1) | protein | 257 | 15% helix, 30% strand | Q9WVT6 |
Ligands and binding sites
- AZM · 5-acetamido-1,3,4-thiadiazole-2-sulfonamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- BMA · beta-D-mannopyranose · sugar
- MAN · alpha-D-mannopyranose · sugar
- 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1176 | 0.74 | 0.77 | 92 | AZM |
| 2 | 188 | 0.56 | 0.80 | 25 | AZM |
| 3 | 85 | 0.35 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 286 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1RJ6 · Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV in Complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9WVT6 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 14 (Q9WVT6) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9WVT6
- Elsewhere: RCSB PDB 1RJ6 · PDBe 1RJ6 · UniProt Q9WVT6
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