MolNFT v1 · #165139 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
6TL5 · Carbonic anhydrase 9: “Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide”. X-ray diffraction, 2 ligands (MKQ, ZN), 9 pockets (best druggability 0.85). MolNFT v1 #165139 on GenesisL1: 3D…
- PDB
- 6TL5
- Type
- protein
- Length
- 996 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
- MKQ, ZN
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 251 | 16% helix, 33% strand | Q16790 |
| D | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 243 | 13% helix, 35% strand | Q16790 |
Ligands and binding sites
- MKQ · 3,5-diphenylbenzenesulfonamide · 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
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 453 | 0.85 | 0.93 | 69 | empty |
| 2 | 446 | 0.85 | 0.93 | 68 | empty |
| 3 | 128 | 0.59 | 0.84 | 20 | MKQ |
| 4 | 91 | 0.58 | 0.86 | 21 | MKQ |
| 5 | 263 | 0.58 | 0.78 | 24 | MKQ |
Interfaces
5 interfaces between chains.
- A–B · 871 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 867 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 442 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 437 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 264 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6TL5 · 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 D 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 6TL5 · PDBe 6TL5 · UniProt Q16790
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.