MolNFT v1 · #94931 · protein

Bovine beta-lactoglobulin (isoform B) in complex with dodecyltrimethylammonium (dtac)

4IB9: “Bovine beta-lactoglobulin (isoform B) in complex with dodecyltrimethylammonium (dtac)”. X-ray diffraction, 1 ligand (CAT), 2 pockets (best druggability 0.64). MolNFT v1 #94931 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4IB9
Type: protein
Length: 160 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactoglobulin
UniProt: P02754
Ligands: CAT
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 40% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactoglobulin	protein	160	16% helix, 40% strand	P02754

Ligands and binding sites

CAT · Dodecane-trimethylamine · ligand · chains A
GOL · Glycerol · additive · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	191	0.64	0.83	31	CAT
2	54	0.34	0.78	13	empty

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

4IB9 · Bovine beta-lactoglobulin (isoform B) in complex with dodecyltrimethylammonium (DTAC) · the same entry in another collection · chain A against A, TM-score 1.00
P02754 · AlphaFold monomer V2.0 prediction for beta-lactoglobulin (P02754) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P02754
Elsewhere: RCSB PDB 4IB9 · PDBe 4IB9 · UniProt P02754

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