MolNFT v1 · #104746 · protein
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor
4QJW · Carbonic anhydrase 12: “Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor”. X-ray diffraction, 2 ligands (WWO, ZN), 15 pockets (best druggability 0.77). MolNFT v1 #104746 on GenesisL1: 3D…
- PDB
- 4QJW
- 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
- WWO, ZN
- Pockets
- 15 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 33% 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, 33% strand | O43570 |
Ligands and binding sites
- WWO · 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl) sulfonyl]benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B, C, 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 783 | 0.77 | 0.81 | 90 | empty |
| 2 | 289 | 0.76 | 0.89 | 47 | empty |
| 3 | 273 | 0.76 | 0.89 | 44 | empty |
| 4 | 377 | 0.75 | 0.85 | 58 | empty |
| 5 | 213 | 0.57 | 0.80 | 28 | WWO |
Interfaces
5 interfaces between chains.
- C–D · 1299 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1268 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 437 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 85 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 66 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4QJW · Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with… · the same entry in another collection · chain A against A, TM-score 1.00
- O43570 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 12 (O43570) · 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 O43570
- Elsewhere: RCSB PDB 4QJW · PDBe 4QJW · UniProt O43570
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