MolNFT v1 · #116845 · protein

Horse serum albumin (esa) in complex with cetirizine

5DQF: “Horse serum albumin (esa) in complex with cetirizine”. X-ray diffraction, 4 ligands (LCR, CZE, SO4), 8 pockets (best druggability 0.80). MolNFT v1 #116845 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5DQF
Type: protein
Length: 580 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: P35747
Ligands: LCR, CZE, SO4, CL
Pockets: 8 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	580	75% helix, 0% strand	P35747

Ligands and binding sites

LCR · (2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid · ligand · chains A
CZE · (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid · ligand · chains A
SO4 · Sulfate ion · ion · 4 copies · chains A
CL · Chloride ion · ion · 4 copies · chains A
PG4 · Tetraethylene glycol · additive · 7 copies · chains A

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

Pockets

8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	525	0.80	0.86	59	PG4, CL
2	761	0.75	0.79	60	PG4, CL
3	112	0.73	0.94	23	empty
4	68	0.63	0.91	20	PG4
5	241	0.60	0.80	26	CZE

Modifications

Observed in the structure: 17 disulfide (disulfide).

Compared structures

5DQF · Horse Serum Albumin (ESA) in complex with Cetirizine · the same entry in another collection · chain A against A, TM-score 1.00
P35747 · AlphaFold monomer V2.0 prediction for albumin (P35747) · a predicted model of the same protein · chain A 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 P35747
Elsewhere: RCSB PDB 5DQF · PDBe 5DQF · UniProt P35747

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