MolNFT v1 · #161719 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
6QN6 · Carbonic anhydrase 9: “Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide”. X-ray diffraction, 2 ligands (J8Q, ZN), 8 pockets (best druggability 0.87). MolNFT v1 #161719 on GenesisL1: 3D…
- PDB
- 6QN6
- Type
- protein
- Length
- 1,004 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 9
- EC
- 4.2.1.1
- UniProt
- Q16790
- Ligands
- J8Q, ZN
- Pockets
- 8 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 251 | 14% helix, 34% strand | Q16790 |
Ligands and binding sites
- J8Q · ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 655 | 0.87 | 0.91 | 93 | empty |
| 2 | 638 | 0.86 | 0.91 | 71 | empty |
| 3 | 103 | 0.62 | 0.88 | 22 | J8Q |
| 4 | 347 | 0.62 | 0.78 | 36 | J8Q |
| 5 | 103 | 0.62 | 0.87 | 23 | J8Q |
Interfaces
5 interfaces between chains.
- A–D · 866 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 839 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 442 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 438 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 236 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6QN6 · Three dimensional structure of human carbonic anhydrase IX in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- Q16790 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 9 (Q16790) · a predicted model of the same protein · 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 Q16790
- Elsewhere: RCSB PDB 6QN6 · PDBe 6QN6 · UniProt Q16790
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.