MolNFT v1 · #88081 · protein

Ovine beta-lactoglobulin at atomic resolution

4CK4 · BETA_LACTOGLOBULIN-1/B: “Ovine beta-lactoglobulin at atomic resolution”. X-ray diffraction, 4 ligands (NA, NH4, CL), 2 pockets (best druggability 0.60). MolNFT v1 #88081 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4CK4
Type: protein
Length: 321 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: BETA_LACTOGLOBULIN-1/B
UniProt: P67976
Ligands: NA, NH4, CL, SO4
Pockets: 2 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 17% helix, 42% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	BETA_LACTOGLOBULIN-1/B	protein	160	16% helix, 43% strand	P67976
B	BETA_LACTOGLOBULIN-1/B	protein	161	17% helix, 42% strand	P67976

Ligands and binding sites

NA · Sodium ion · metal · 2 copies · chains A, B
NH4 · Ammonium ion · ion · 16 copies · chains A, B
CL · Chloride ion · ion · 3 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B
ACT · Acetate ion · additive · 4 copies · chains A, B

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	413	0.60	0.76	37	NA
2	70	0.32	0.75	19	NH4

Interfaces

1 interface between chains.

A–B · 526 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

4CK4 · Ovine beta-Lactoglobulin at Atomic Resolution · the same entry in another collection · chain A against A, TM-score 1.00
P67976 · AlphaFold monomer V2.0 prediction for beta-lactoglobulin-1/B (P67976) · a predicted model of the same protein · chain B 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 P67976
Elsewhere: RCSB PDB 4CK4 · PDBe 4CK4 · UniProt P67976

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