MolNFT v1 · #81726 · protein
Crystal structure of the fucosylgalactoside alpha N- acetylgalactosaminyltransferase (gta, cisab mutant L266G, G268A) in complex with udp and H-antigen acceptor
3V0Q · Histo-blood group abo system transferase: “Crystal structure of the fucosylgalactoside alpha N- acetylgalactosaminyltransferase (gta, cisab mutant…”. X-ray diffraction, 4 ligands (UDP, BHE, MN), 7 pockets (best druggability 0.81).…
- PDB
- 3V0Q
- Type
- protein
- Length
- 594 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histo-blood group abo system transferase
- EC
- 2.4.1.40, 2.4.1.37
- UniProt
- P16442
- Ligands
- UDP, BHE, MN, SO4
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Histo-blood group abo system transferase (EC 2.4.1.40, 2.4.1.37) | protein | 297 | 33% helix, 18% strand | P16442 |
Ligands and binding sites
- UDP · Uridine-5'-diphosphate · ligand · 2 copies · chains A, B
- BHE · octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 836 | 0.81 | 0.83 | 53 | GOL |
| 2 | 432 | 0.75 | 0.84 | 42 | MN, UDP, BHE, GOL |
| 3 | 474 | 0.75 | 0.83 | 44 | UDP, BHE, GOL |
| 4 | 108 | 0.39 | 0.75 | 16 | empty |
| 5 | 97 | 0.39 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2803 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 3V0Q · Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA… · the same entry in another collection · chain A against A, TM-score 1.00
- P16442 · AlphaFold monomer V2.0 prediction for histo-blood group abo system transferase (P16442) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P16442
- Elsewhere: RCSB PDB 3V0Q · PDBe 3V0Q · UniProt P16442
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