MolNFT v1 · #104717 · protein
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor
4QJ0 · Carbonic anhydrase 12: “Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor”. X-ray diffraction, 2 ligands (WWX, ZN), 8 pockets (best druggability 0.85). MolNFT v1 #104717 on GenesisL1: 3D…
- PDB
- 4QJ0
- Type
- protein
- Length
- 1,041 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
- WWX, ZN
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 260 | 17% helix, 32% strand | O43570 |
| B | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 261 | 15% helix, 32% strand | O43570 |
Ligands and binding sites
- WWX · 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-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 · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 940 | 0.85 | 0.86 | 112 | EDO |
| 2 | 1119 | 0.81 | 0.82 | 122 | empty |
| 3 | 229 | 0.61 | 0.81 | 26 | WWX |
| 4 | 236 | 0.61 | 0.81 | 27 | WWX |
| 5 | 205 | 0.59 | 0.81 | 29 | WWX |
Interfaces
5 interfaces between chains.
- A–B · 1140 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1123 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 476 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 270 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 12 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4QJ0 · Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII 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 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 4QJ0 · PDBe 4QJ0 · UniProt O43570
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