MolNFT v1 · #149742 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
6G98 · Carbonic anhydrase 9: “Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide”. X-ray diffraction, 2 ligands (ER5, ZN), 12 pockets (best druggability 0.84). MolNFT v1 #149742 on GenesisL1: 3D…
- PDB
- 6G98
- Type
- protein
- Length
- 962 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
- ER5, ZN
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 14% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 241 | 15% helix, 35% strand | Q16790 |
| B | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 243 | 14% helix, 34% strand | Q16790 |
| C, D | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 239 | 15% helix, 36% strand | Q16790 |
Ligands and binding sites
- ER5 · 4-[2-[3-(cyclododecylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid · 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
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 | 360 | 0.84 | 0.93 | 44 | empty |
| 2 | 347 | 0.84 | 0.93 | 40 | empty |
| 3 | 124 | 0.71 | 0.92 | 33 | empty |
| 4 | 91 | 0.66 | 0.92 | 23 | empty |
| 5 | 254 | 0.55 | 0.77 | 35 | ER5 |
Interfaces
5 interfaces between chains.
- A–B · 897 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 868 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 439 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 422 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 291 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6G98 · 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 B 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 6G98 · PDBe 6G98 · UniProt Q16790
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