MolNFT v1 · #23989 · protein

Crystal structure of jacalin- me-alpha-galnac complex

1UH0 · Agglutinin alpha chain: “Crystal structure of jacalin- me-alpha-galnac complex”. X-ray diffraction, 1 ligand (MGC), 4 pockets (best druggability 0.41). MolNFT v1 #23989 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1UH0
Type: protein
Length: 592 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Agglutinin alpha chain; Agglutinin beta-3 chain
UniProt: P18670, P18673
Ligands: MGC
Pockets: 4 · best druggability 0.41

Structure

x-ray diffraction · 2 distinct chains · 0% helix, 65% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	Agglutinin alpha chain	protein	133	0% helix, 67% strand	P18670
B, D, F, H	Agglutinin beta-3 chain	protein	15	0% helix, 47% strand	P18673

Ligands and binding sites

MGC · methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside · ligand · 4 copies · chains A, C, E, G

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	156	0.41	0.73	28	empty
2	149	0.41	0.74	28	empty
3	115	0.38	0.74	21	empty
4	124	0.37	0.73	24	empty

Interfaces

12 interfaces between chains.

C–D · 538 Å² buried · 8 hydrogen bonds · protein-protein
E–F · 536 Å² buried · 8 hydrogen bonds · protein-protein
G–H · 533 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 533 Å² buried · 8 hydrogen bonds · protein-protein
B–C · 453 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

1UH0 · Crystal structure of jacalin- Me-alpha-GalNAc complex · the same entry in another collection · chain H against H, TM-score 1.00
P18670 · AlphaFold monomer V2.0 prediction for agglutinin alpha chain (P18670) · a predicted model of the same protein · chain A against A, TM-score 1.00
P18673 · AlphaFold monomer V2.0 prediction for agglutinin beta-3 chain (P18673) · a predicted model of the same protein · chain B against A, TM-score 0.31

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 P18670
Every structure of UniProt P18673
Elsewhere: RCSB PDB 1UH0 · PDBe 1UH0 · UniProt P18670 · UniProt P18673

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.