MolNFT v1 · #104328 · protein
Structure-assisted design of carborane-based inhibitors of carbonic anhydrase
4Q78 · Carbonic anhydrase 2: “Structure-assisted design of carborane-based inhibitors of carbonic anhydrase”. X-ray diffraction, 3 ligands (MBO, 25X, ZN), 1 pocket (best druggability 0.55). MolNFT v1 #104328 on GenesisL1: 3D structure…
- PDB
- 4Q78
- Type
- protein
- Length
- 258 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 2
- EC
- 4.2.1.1
- UniProt
- P00918
- Ligands
- MBO, 25X, ZN
- Pockets
- 1 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 258 | 15% helix, 30% strand | P00918 |
Ligands and binding sites
- MBO · Mercuribenzoic acid · ligand · 2 copies · chains A
- 25X · 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.55 | 0.80 | 25 | 25X |
Compared structures
- 4Q78 · Structure-assisted design of carborane-based inhibitors of carbonic anhydrase · 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 4Q78 · PDBe 4Q78 · UniProt P00918
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.