Fluorine in PDB 3lu8: Human Serum Albumin in Complex with Compound 3

The structure of Human Serum Albumin in Complex with Compound 3, PDB code: 3lu8 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)	21.74 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.779, 59.031, 96.177, 75.42, 88.06, 76.91
R / Rfree (%)	24.5 / 26.6

The binding sites of Fluorine atom in the Human Serum Albumin in Complex with Compound 3 (pdb code 3lu8). 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 3, PDB code: 3lu8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Serum Albumin in Complex with Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F586 b:64.7 occ:1.00 F28 A:IQX586 0.0 64.7 1.0 C2 A:IQX586 1.3 62.5 1.0 N1 A:IQX586 2.3 62.6 1.0 C4 A:IQX586 2.3 59.5 1.0 N17 A:IQX586 2.7 57.8 1.0 CE1 A:TYR161 3.2 32.2 1.0 CD2 A:LEU182 3.3 36.2 1.0 OH A:TYR161 3.4 33.7 1.0 CD1 A:LEU182 3.4 30.1 1.0 C3 A:IQX586 3.6 61.6 1.0 C6 A:IQX586 3.6 58.0 1.0 CZ A:TYR161 3.8 32.5 1.0 CG A:LEU182 3.8 32.8 1.0 CE A:MET123 3.9 58.3 1.0 C5 A:IQX586 4.1 62.0 1.0 CB A:LEU182 4.3 33.4 1.0 SD A:MET123 4.3 56.5 1.0 S18 A:IQX586 4.3 55.3 1.0 CD1 A:TYR161 4.3 34.6 1.0 CZ A:PHE165 4.5 34.6 1.0 CE2 A:PHE165 4.5 38.9 1.0 S23 A:IQX586 4.8 54.2 1.0 O19 A:IQX586 4.9 56.5 1.0

Fluorine binding site 2 out of 2 in the Human Serum Albumin in Complex with Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:F586 b:51.9 occ:1.00 F28 B:IQX586 0.0 51.9 1.0 C2 B:IQX586 1.3 52.0 1.0 C4 B:IQX586 2.3 54.8 1.0 N1 B:IQX586 2.3 53.0 1.0 N17 B:IQX586 2.6 53.5 1.0 CD2 B:LEU182 3.0 34.0 1.0 CD1 B:LEU182 3.1 31.0 1.0 CE1 B:TYR161 3.4 31.6 1.0 CG B:LEU182 3.5 31.7 1.0 C6 B:IQX586 3.6 51.5 1.0 C3 B:IQX586 3.6 55.3 1.0 OH B:TYR161 3.8 23.1 1.0 CB B:LEU182 4.0 34.8 1.0 CZ B:TYR161 4.1 34.5 1.0 C5 B:IQX586 4.1 53.0 1.0 S18 B:IQX586 4.2 55.0 1.0 CD B:ARG117 4.2 51.9 1.0 CZ B:PHE165 4.3 42.7 1.0 CE B:MET123 4.3 40.7 1.0 SD B:MET123 4.3 41.1 1.0 CD1 B:TYR161 4.4 29.9 1.0 S23 B:IQX586 4.5 60.5 1.0 CB B:ARG117 4.7 50.7 1.0 CE2 B:PHE165 4.7 41.4 1.0 NH1 B:ARG117 4.7 61.1 1.0 O19 B:IQX586 4.8 62.6 1.0 C21 B:IQX586 4.9 56.3 1.0 NE B:ARG117 5.0 55.5 1.0 O20 B:IQX586 5.0 60.3 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