MolNFT v1 · #94709 · protein

Bel beta-trefoil complex with lactose

4I4S: “Bel beta-trefoil complex with lactose”. X-ray diffraction, 2 ligands (BGC, GAL), 4 pockets (best druggability 0.79). MolNFT v1 #94709 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4I4S
Type: protein
Length: 584 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bel beta-trefoil
Ligands: BGC, GAL
Pockets: 4 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 8% helix, 38% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Bel beta-trefoil	protein	146	8% helix, 38% strand	—

Ligands and binding sites

BGC · beta-D-glucopyranose · sugar · 5 copies · chains A, B, D
GAL · beta-D-galactopyranose · sugar · 5 copies · chains A, B, D
GOL · Glycerol · additive · 9 copies · chains A, B, C, D

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	178	0.79	0.95	35	GOL
2	195	0.77	0.92	38	GOL
3	62	0.28	0.73	16	GOL
4	50	0.27	0.74	17	empty

Interfaces

3 interfaces between chains.

C–D · 827 Å² buried · 17 hydrogen bonds · protein-protein
A–B · 825 Å² buried · 17 hydrogen bonds · protein-protein
A–C · 315 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

4I4S · BEL beta-trefoil complex with lactose · 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
Elsewhere: RCSB PDB 4I4S · PDBe 4I4S

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