MolNFT v1 · #136689 · protein

Crystal structure of equine serum albumin complex with etodolac

5V0V: “Crystal structure of equine serum albumin complex with etodolac”. X-ray diffraction, 3 ligands (8QP, 8QS, SO4), 10 pockets (best druggability 0.80). MolNFT v1 #136689 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5V0V
Type: protein
Length: 581 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: P35747
Ligands: 8QP, 8QS, SO4
Pockets: 10 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	581	74% helix, 0% strand	P35747

Ligands and binding sites

8QP · [(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid · ligand · 2 copies · chains A
8QS · [(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid · ligand · 2 copies · chains A
SO4 · Sulfate ion · ion · 7 copies · chains A
TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 4 copies · chains A

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

Pockets

10 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	490	0.80	0.86	41	TRS, 8QP
2	784	0.75	0.80	48	8QS
3	139	0.71	0.91	23	TRS
4	89	0.64	0.90	24	empty
5	305	0.59	0.77	28	8QP, 8QS

Modifications

Observed in the structure: 17 disulfide (disulfide).

Compared structures

5V0V · Crystal structure of Equine Serum Albumin complex with etodolac · 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 5V0V · PDBe 5V0V · UniProt P35747

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