MolNFT v1 · #183139 · protein
Crystal structure of alpha carbonic anhydrase from schistoso ma mansoni bound to 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl) ETHYL]SELENOUREA
7NG1: “Crystal structure of alpha carbonic anhydrase from schistoso ma mansoni bound to…”. X-ray diffraction, 3 ligands (TN8, NAG, ZN), 6 pockets (best druggability 0.72). MolNFT v1 #183139 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7NG1
- 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
- TN8, NAG, ZN
- Pockets
- 6 · best druggability 0.72
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
- TN8 · ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl) ethyl]carbamimidoselenoic acid · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- 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 | 83 | 0.72 | 0.95 | 36 | GOL |
| 2 | 527 | 0.66 | 0.77 | 69 | empty |
| 3 | 170 | 0.58 | 0.81 | 27 | TN8 |
| 4 | 184 | 0.57 | 0.80 | 26 | TN8 |
| 5 | 57 | 0.28 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1231 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 7NG1 · Crystal structure of alpha Carbonic anhydrase from Schistoso ma 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 7NG1 · PDBe 7NG1 · UniProt A0A3Q0KSG2
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