Fluorine in PDB 3lu7: Human Serum Albumin in Complex with Compound 2

The structure of Human Serum Albumin in Complex with Compound 2, PDB code: 3lu7 was solved by D.Buttar, N.Colclough, S.Gerhardt, P.A.Macfaul, S.D.Phillips, A.Plowright, P.Whittamore, K.Tam, K.Maskos, S.Steinbacher, H.Steuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.44 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.541, 59.185, 95.603, 75.30, 87.86, 75.51
R / Rfree (%)	22.5 / 27.6

The binding sites of Fluorine atom in the Human Serum Albumin in Complex with Compound 2 (pdb code 3lu7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Serum Albumin in Complex with Compound 2, PDB code: 3lu7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Serum Albumin in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Serum Albumin in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F586 b:64.8 occ:1.00 F11 A:IPX586 0.0 64.8 1.0 C6 A:IPX586 1.3 63.9 1.0 C4 A:IPX586 2.3 66.1 1.0 C7 A:IPX586 2.4 66.5 1.0 OG A:SER202 2.6 50.3 1.0 CB A:SER202 3.1 43.9 1.0 C2 A:IPX586 3.6 66.8 1.0 CD1 A:PHE211 3.6 54.7 1.0 C5 A:IPX586 3.6 66.3 1.0 CB A:TRP214 3.9 54.2 1.0 CG A:TRP214 3.9 54.2 1.0 CA A:PHE211 4.1 53.8 1.0 C3 A:IPX586 4.1 65.4 1.0 CD2 A:TRP214 4.1 54.3 1.0 CE1 A:PHE211 4.2 52.5 1.0 CA A:LYS199 4.2 39.8 1.0 O A:LEU198 4.3 47.9 1.0 CG A:PHE211 4.3 57.1 1.0 CE3 A:TRP214 4.3 57.7 1.0 CB A:PHE211 4.5 54.7 1.0 O A:LYS199 4.5 41.7 1.0 CA A:SER202 4.6 44.5 1.0 CD1 A:TRP214 4.6 56.0 1.0 CG A:LYS199 4.7 42.7 1.0 O A:PHE211 4.7 56.1 1.0 N A:PHE211 4.8 54.2 1.0 C10 A:IPX586 4.8 67.4 1.0 CE2 A:TRP214 4.9 57.4 1.0 C A:LYS199 4.9 38.3 1.0 CB A:LYS199 4.9 41.6 1.0 C A:LEU198 4.9 42.9 1.0 N A:LYS199 4.9 42.7 1.0 C A:PHE211 4.9 54.5 1.0

Fluorine binding site 2 out of 2 in the Human Serum Albumin in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Serum Albumin in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F586 b:75.0 occ:1.00 F11 B:IPX586 0.0 75.0 1.0 C6 B:IPX586 1.3 77.1 1.0 C4 B:IPX586 2.3 77.6 1.0 C7 B:IPX586 2.4 75.5 1.0 OG B:SER202 3.0 54.3 1.0 CB B:SER202 3.2 48.2 1.0 CD1 B:PHE211 3.5 43.9 1.0 C2 B:IPX586 3.6 76.2 1.0 C5 B:IPX586 3.7 75.1 1.0 CA B:PHE211 3.7 48.6 1.0 CB B:TRP214 3.8 53.2 1.0 CG B:TRP214 4.0 54.1 1.0 CD2 B:TRP214 4.1 60.2 1.0 CG B:PHE211 4.1 43.1 1.0 CE3 B:TRP214 4.1 61.1 1.0 C3 B:IPX586 4.1 74.5 1.0 CE1 B:PHE211 4.2 47.4 1.0 CB B:PHE211 4.2 46.8 1.0 CA B:LYS199 4.3 50.0 1.0 N B:PHE211 4.4 47.7 1.0 O B:PHE211 4.5 52.1 1.0 O B:LYS199 4.5 50.4 1.0 C B:PHE211 4.6 51.1 1.0 O B:LEU198 4.6 55.0 1.0 O B:ALA210 4.7 47.9 1.0 CA B:SER202 4.7 48.8 1.0 CD1 B:TRP214 4.8 59.7 1.0 C10 B:IPX586 4.8 73.2 1.0 C B:ALA210 4.9 48.7 1.0 C B:LYS199 4.9 49.7 1.0 CB B:LYS199 5.0 50.9 1.0

D.Buttar, N.Colclough, S.Gerhardt, P.A.Macfaul, S.D.Phillips, A.Plowright, P.Whittamore, K.Tam, K.Maskos, S.Steinbacher, H.Steuber. A Combined Spectroscopic and Crystallographic Approach to Probing Drug-Human Serum Albumin Interactions Bioorg.Med.Chem. V. 18 7486 2010.
ISSN: ISSN 0968-0896
PubMed: 20869876
DOI: 10.1016/J.BMC.2010.08.052