MolNFT v1 · #161714 · protein
Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide
6QN0 · Carbonic anhydrase 12: “Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide”. X-ray diffraction, 2 ligands (J8Q, ZN), 11 pockets (best druggability 0.84). MolNFT v1 #161714 on GenesisL1: 3D…
- PDB
- 6QN0
- Type
- protein
- Length
- 1,040 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 12
- EC
- 4.2.1.1
- UniProt
- O43570
- Ligands
- J8Q, ZN
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 260 | 15% helix, 32% strand | O43570 |
Ligands and binding sites
- J8Q · ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide · 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
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 847 | 0.84 | 0.86 | 105 | empty |
| 2 | 712 | 0.80 | 0.84 | 83 | empty |
| 3 | 497 | 0.71 | 0.81 | 62 | J8Q |
| 4 | 169 | 0.70 | 0.89 | 26 | empty |
| 5 | 196 | 0.60 | 0.81 | 26 | J8Q |
Interfaces
5 interfaces between chains.
- A–B · 1169 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1129 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 247 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 239 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 140 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6QN0 · Three dimensional structure of human carbonic anhydrase XII in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- O43570 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 12 (O43570) · 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 O43570
- Elsewhere: RCSB PDB 6QN0 · PDBe 6QN0 · UniProt O43570
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