MolNFT v1 · #119078 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-methylphenyl)-1H-1,2,3-triazol-4-YL)THIOPHENE-2- sulfonamide
5FL6: “Three dimensional structure of human carbonic anhydrase IX in complex with…”. X-ray diffraction, 2 ligands (Y0R, ZN), 12 pockets (best druggability 0.87). MolNFT v1 #119078 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5FL6
- Type
- protein
- Length
- 1,004 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase IX
- EC
- 4.2.1.1
- UniProt
- Q16790
- Ligands
- Y0R, ZN
- Pockets
- 12 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase IX (EC 4.2.1.1) | protein | 251 | 15% helix, 33% strand | Q16790 |
Ligands and binding sites
- Y0R · 5-[1-(4-methylphenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide · ligand · 4 copies · chains A, D, B, C
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
- ACY · Acetic acid · additive · 2 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1167 | 0.87 | 0.89 | 127 | empty |
| 2 | 469 | 0.69 | 0.80 | 50 | empty |
| 3 | 95 | 0.59 | 0.87 | 25 | empty |
| 4 | 77 | 0.57 | 0.87 | 19 | Y0R, GOL |
| 5 | 244 | 0.57 | 0.78 | 23 | Y0R, GOL |
Interfaces
5 interfaces between chains.
- A–B · 840 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 532 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 515 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 422 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 250 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 5FL6 · 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 C 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 5FL6 · PDBe 5FL6 · UniProt Q16790
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.