MolNFT v1 · #183822 · protein
Crystal structure of carbonic anhydrase from schistosoma mansoni with 4-(2-(3-(4-IODOPHENYL)THIOUREIDO)ETHYL)BENZENESULFONAMIDE
7O48: “Crystal structure of carbonic anhydrase from schistosoma mansoni with…”. X-ray diffraction, 3 ligands (TKE, NAG, ZN), 6 pockets (best druggability 0.77). MolNFT v1 #183822 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7O48
- Type
- protein
- Length
- 557 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
- TKE, NAG, ZN
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase (EC 4.2.1.1) | protein | 278 | 15% helix, 29% strand | A0A3Q0KSG2 |
| B | Carbonic anhydrase (EC 4.2.1.1) | protein | 279 | 15% helix, 29% strand | A0A3Q0KSG2 |
Ligands and binding sites
- TKE · 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 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
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 86 | 0.77 | 0.98 | 37 | GOL |
| 2 | 437 | 0.65 | 0.78 | 69 | empty |
| 3 | 154 | 0.55 | 0.81 | 23 | TKE |
| 4 | 136 | 0.51 | 0.79 | 25 | TKE |
| 5 | 59 | 0.27 | 0.72 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1316 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 7O48 · Crystal structure of carbonic anhydrase from schistosoma mansoni with… · 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 7O48 · PDBe 7O48 · UniProt A0A3Q0KSG2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.