Research workbench

X-ray study of human serum albumin complexed with bicalutamide

Analyse X-ray study of human serum albumin complexed with bicalutamide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4LA0
Type: protein
Length: 1,161 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: P02768
Ligands: 198
Pockets: 18 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	581	73% helix, 0% strand	P02768
B	Serum albumin	protein	580	72% helix, 0% strand	P02768

Ligands and binding sites

198 · R-bicalutamide · ligand · 2 copies · chains A, B

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

Pockets

18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1061	0.86	0.87	116	198
2	714	0.83	0.87	73	empty
3	797	0.79	0.82	71	198
4	151	0.75	0.92	32	empty
5	81	0.73	0.96	22	empty

Interfaces

1 interface between chains.

A–B · 730 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 34 disulfide (disulfide).

Compared structures

4LA0 · X-ray study of human serum albumin complexed with bicalutamide · the same entry in another collection · chain A against A, TM-score 1.00
P02768 · AlphaFold monomer V2.0 prediction for albumin (P02768) · a predicted model of the same protein · chain B 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 P02768
Elsewhere: RCSB PDB 4LA0 · PDBe 4LA0 · UniProt P02768

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