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Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6- tetrafluoro-4-piperidin-1-ylbenzenesulfonamide
Analyse Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WUQ
- Type
- protein
- Length
- 515 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P00915
- Ligands
- 3UG, ZN
- Pockets
- 4 · best druggability 0.54
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 258 | 16% helix, 30% strand | P00915 |
| B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 16% helix, 30% strand | P00915 |
Ligands and binding sites
- 3UG · 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.54 | 0.80 | 28 | 3UG |
| 2 | 152 | 0.53 | 0.80 | 22 | 3UG |
| 3 | 96 | 0.39 | 0.76 | 16 | empty |
| 4 | 71 | 0.37 | 0.78 | 15 | empty |
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
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- Elsewhere: RCSB PDB 4WUQ · PDBe 4WUQ · UniProt P00915
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