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Crystal structure of alpha carbonic anhydrase from schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph ENYL)THIOUREA
Analyse Crystal structure of alpha carbonic anhydrase from schistosoma mansoni bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7NEX
- Type
- protein
- Length
- 554 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase
- EC
- 4.2.1.1
- UniProt
- A0A3Q0KSG2
- Ligands
- 8JS, NAG, ZN
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase (EC 4.2.1.1) | protein | 277 | 15% helix, 29% strand | A0A3Q0KSG2 |
Ligands and binding sites
- 8JS · 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains B, A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 84 | 0.76 | 0.98 | 38 | GOL |
| 2 | 382 | 0.62 | 0.78 | 64 | empty |
| 3 | 204 | 0.57 | 0.79 | 32 | 8JS |
| 4 | 166 | 0.53 | 0.79 | 25 | 8JS |
| 5 | 53 | 0.26 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1185 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 7NEX · Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to… · the same entry in another collection · 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 A0A3Q0KSG2
- Elsewhere: RCSB PDB 7NEX · PDBe 7NEX · UniProt A0A3Q0KSG2
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