MolNFT v1 · #165734 · protein

Crystal structure of equine serum albumin complex with ibuprofen

6U4X: “Crystal structure of equine serum albumin complex with ibuprofen”. X-ray diffraction, 4 ligands (IBP, UNL, SO4), 9 pockets (best druggability 0.78). MolNFT v1 #165734 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6U4X
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: IBP, UNL, SO4, UNX
Pockets: 9 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	580	73% helix, 0% strand	P35747

Ligands and binding sites

IBP · Ibuprofen · ligand · 2 copies · chains A
UNL · Unknown ligand · ligand · chains A
SO4 · Sulfate ion · ion · 10 copies · chains A
UNX · Unknown atom or ion · ion · 9 copies · chains A

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

Pockets

9 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	996	0.78	0.80	72	empty
2	508	0.78	0.85	55	UNL, UNX
3	201	0.77	0.91	33	IBP
4	54	0.70	0.98	18	empty
5	201	0.63	0.82	23	IBP

Modifications

Observed in the structure: 17 disulfide (disulfide).

Compared structures

6U4X · Crystal structure of Equine Serum Albumin complex with ibuprofen · 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 6U4X · PDBe 6U4X · UniProt P35747

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