Research workbench
X-ray crystal structure of protiated (H) large monoclinic unit cell ca IX sv.
Analyse X-ray crystal structure of protiated (H) large monoclinic unit cell ca IX sv. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6RQQ
- Type
- protein
- Length
- 511 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 9
- EC
- 4.2.1.1
- UniProt
- Q16790
- Ligands
- ZN
- Pockets
- 7 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 256 | 13% helix, 34% strand | Q16790 |
| C | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 255 | 15% helix, 34% strand | Q16790 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 398 | 0.64 | 0.78 | 42 | empty |
| 2 | 165 | 0.56 | 0.81 | 24 | FMT |
| 3 | 167 | 0.56 | 0.81 | 24 | ZN, FMT |
| 4 | 87 | 0.43 | 0.79 | 17 | empty |
| 5 | 105 | 0.42 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–C · 464 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6RQQ · X-ray crystal structure of protiated (H) large monoclinic unit cell CA IX SV. · the same entry in another collection · chain A against A, 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 0.99
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 6RQQ · PDBe 6RQQ · UniProt Q16790
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