MolNFT v1 · #158072 · protein
Thermostable variant of human carbonic anhydrase with tetrazine 2.0 at site 186 reacted with stco in crystallo
6NJ6 · Carbonic anhydrase 2: “Thermostable variant of human carbonic anhydrase with tetrazine 2.0 at site 186 reacted with stco in crystallo”. X-ray diffraction, 2 ligands (ZN, SO4), 4 pockets (best druggability 0.74). MolNFT v1 #158072 on…
- PDB
- 6NJ6
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- ZN, SO4
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 258 | 16% helix, 31% strand | P00918 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
- MOH · Methanol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1043 | 0.74 | 0.77 | 82 | GOL |
| 2 | 161 | 0.54 | 0.80 | 27 | GOL, SO4 |
| 3 | 147 | 0.54 | 0.81 | 27 | GOL, SO4 |
| 4 | 53 | 0.27 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 465 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 6NJ6 · Thermostable variant of human carbonic anhydrase with tetrazine 2.0 at site 186 reacted… · the same entry in another collection · chain A against A, TM-score 1.00
- P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain A 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 P00918
- Elsewhere: RCSB PDB 6NJ6 · PDBe 6NJ6 · UniProt P00918
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