MolNFT v1 · #161975 · protein
Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide
6QUT · Carbonic anhydrase 9: “Three dimensional structure of human carbonic anhydrase IX in complex with benzenesulfonamide”. X-ray diffraction, 2 ligands (J8N, ZN), 12 pockets (best druggability 0.87). MolNFT v1 #161975 on GenesisL1: 3D…
- PDB
- 6QUT
- 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
- J8N, ZN
- Pockets
- 12 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 9 (EC 4.2.1.1) | protein | 251 | 15% helix, 35% strand | Q16790 |
Ligands and binding sites
- J8N · 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide · ligand · 6 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 | 1070 | 0.87 | 0.89 | 129 | empty |
| 2 | 491 | 0.69 | 0.79 | 50 | empty |
| 3 | 96 | 0.62 | 0.88 | 24 | ZN, J8N |
| 4 | 113 | 0.61 | 0.86 | 23 | J8N |
| 5 | 104 | 0.61 | 0.87 | 26 | empty |
Interfaces
5 interfaces between chains.
- B–C · 829 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 519 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 500 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 419 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 201 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6QUT · 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 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 6QUT · PDBe 6QUT · UniProt Q16790
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