MolNFT v1 · #165140 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
6TL6 · Carbonic anhydrase 9: “Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide”. X-ray diffraction, 2 ligands (MUE, ZN), 10 pockets (best druggability 0.86). MolNFT v1 #165140 on GenesisL1: 3D…
- PDB
- 6TL6
- 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
- MUE, ZN
- Pockets
- 10 · best druggability 0.86
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
- MUE · naphthalene-2-sulfonamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 527 | 0.86 | 0.92 | 89 | empty |
| 2 | 433 | 0.85 | 0.93 | 63 | empty |
| 3 | 302 | 0.60 | 0.78 | 38 | MUE, GOL |
| 4 | 245 | 0.58 | 0.79 | 25 | MUE |
| 5 | 77 | 0.58 | 0.88 | 19 | MUE |
Interfaces
5 interfaces between chains.
- A–D · 850 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 848 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 440 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 439 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 275 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6TL6 · Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide · 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 6TL6 · PDBe 6TL6 · UniProt Q16790
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.