MolNFT v1 · #97378 · protein
Structure of the blood group glycosyltransferase aaglyb in complex with a pyridine inhibitor as a neutral pyrophosphate surrogate
4KC1 · Fucosylglycoprotein alpha-N- acetylgalactosaminyltransferase: “Structure of the blood group glycosyltransferase aaglyb in complex with a pyridine inhibitor as a neutral…”. X-ray diffraction, 3 ligands (BHE, WS1, MN), 4 pockets (best…
- PDB
- 4KC1
- Type
- protein
- Length
- 289 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fucosylglycoprotein alpha-N- acetylgalactosaminyltransferase
- EC
- 2.4.1.40, 2.4.1.37
- UniProt
- P16442
- Ligands
- BHE, WS1, MN
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fucosylglycoprotein alpha-N- acetylgalactosaminyltransferase (EC 2.4.1.40, 2.4.1.37) | protein | 289 | 33% helix, 19% strand | P16442 |
Ligands and binding sites
- BHE · octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside · ligand · chains A
- WS1 · 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide · ligand · chains A
- MN · Manganese (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 349 | 0.63 | 0.78 | 34 | MN, BHE, WS1 |
| 2 | 56 | 0.45 | 0.84 | 14 | empty |
| 3 | 62 | 0.35 | 0.77 | 18 | empty |
| 4 | 62 | 0.30 | 0.74 | 12 | empty |
Compared structures
- 4KC1 · Structure of the blood group glycosyltransferase AAglyB in complex with a pyridine… · 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 A 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 4KC1 · PDBe 4KC1 · UniProt P16442
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