MolNFT v1 · #94311 · protein
Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor.
4HT2 · Carbonic anhydrase 12: “Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor.”. X-ray diffraction, 2 ligands (V50, ZN), 15 pockets (best druggability 0.78). MolNFT v1 #94311 on GenesisL1: 3D structure…
- PDB
- 4HT2
- Type
- protein
- Length
- 1,044 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
- V50, ZN
- Pockets
- 15 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 261 | 16% helix, 32% strand | O43570 |
Ligands and binding sites
- V50 · 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 535 | 0.78 | 0.85 | 67 | empty |
| 2 | 313 | 0.77 | 0.89 | 44 | empty |
| 3 | 291 | 0.76 | 0.89 | 44 | empty |
| 4 | 744 | 0.74 | 0.79 | 83 | empty |
| 5 | 145 | 0.67 | 0.88 | 20 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1315 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 1258 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 425 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 121 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 70 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4HT2 · Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor. · 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 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 O43570
- Elsewhere: RCSB PDB 4HT2 · PDBe 4HT2 · UniProt O43570
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