MolNFT v1 · #185424 · protein
Crystal structure of carbonic anhydrase XII with methyl 2- (benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate
7PUV · Carbonic anhydrase 12: “Crystal structure of carbonic anhydrase XII with methyl 2- (benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate”. X-ray diffraction, 2 ligands (84Z, ZN), 10 pockets (best druggability 0.85). MolNFT v1 #185424 on…
- PDB
- 7PUV
- Type
- protein
- Length
- 1,042 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
- 84Z, ZN
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 260 | 18% helix, 32% strand | O43570 |
| B, D | Carbonic anhydrase 12 (EC 4.2.1.1) | protein | 261 | 16% helix, 32% strand | O43570 |
Ligands and binding sites
- 84Z · methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate · 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
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1082 | 0.85 | 0.86 | 135 | EDO |
| 2 | 681 | 0.82 | 0.87 | 81 | EDO |
| 3 | 67 | 0.69 | 0.96 | 24 | empty |
| 4 | 265 | 0.64 | 0.82 | 44 | EDO |
| 5 | 246 | 0.63 | 0.81 | 27 | 84Z |
Interfaces
4 interfaces between chains.
- C–D · 1127 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 1106 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 469 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 278 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
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 7PUV · PDBe 7PUV · UniProt O43570
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