MolNFT v1 · #94711 · protein

Bel beta-trefoil complex with galactose

4I4U: “Bel beta-trefoil complex with galactose”. X-ray diffraction, 1 ligand (GLA), 4 pockets (best druggability 0.78). MolNFT v1 #94711 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4I4U
Type: protein
Length: 584 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bel beta-trefoil
Ligands: GLA
Pockets: 4 · best druggability 0.78

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

GLA · alpha-D-galactopyranose · sugar · 8 copies · chains A, D, B
TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains B, C

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	145	0.78	0.95	32	empty
2	907	0.76	0.79	94	empty
3	172	0.45	0.75	30	empty
4	57	0.33	0.77	14	GLA

Interfaces

4 interfaces between chains.

C–D · 839 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 813 Å² buried · 14 hydrogen bonds · protein-protein
B–C · 323 Å² buried · 2 hydrogen bonds · protein-protein
A–D · 281 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4I4U · BEL beta-trefoil complex with galactose · the same entry in another collection · chain B against B, 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 4I4U · PDBe 4I4U

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