MolNFT v1 · #59018 · protein
Carbonic anhydrase inhibitors. sulfonamide diuretics revisited old leads for new applications
3BL1 · Carbonic anhydrase 2: “Carbonic anhydrase inhibitors. sulfonamide diuretics revisited old leads for new applications”. X-ray diffraction, 3 ligands (BL1, ZN, HG), 2 pockets (best druggability 0.57). MolNFT v1 #59018 on GenesisL1: 3D…
- PDB
- 3BL1
- Type
- protein
- Length
- 256 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
- BL1, ZN, HG
- Pockets
- 2 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 2 (EC 4.2.1.1) | protein | 256 | 14% helix, 32% strand | P00918 |
Ligands and binding sites
- BL1 · 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- HG · Mercury (II) ion · metal · chains A
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 | 128 | 0.57 | 0.83 | 23 | BL1 |
| 2 | 54 | 0.29 | 0.75 | 13 | empty |
Compared structures
- 3BL1 · Carbonic anhydrase inhibitors. Sulfonamide diuretics revisited old leads for new… · 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 3BL1 · PDBe 3BL1 · UniProt P00918
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