Fluorine in PDB 3lu6: Human Serum Albumin in Complex with Compound 1

The structure of Human Serum Albumin in Complex with Compound 1, PDB code: 3lu6 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)	55.64 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	58.561, 59.868, 95.573, 74.51, 86.57, 74.47
R / Rfree (%)	23.6 / 27.5

The binding sites of Fluorine atom in the Human Serum Albumin in Complex with Compound 1 (pdb code 3lu6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Serum Albumin in Complex with Compound 1, PDB code: 3lu6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human Serum Albumin in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F586 b:89.5 occ:1.00 F11 A:IMX586 0.0 89.5 1.0 C6 A:IMX586 1.3 73.4 1.0 C4 A:IMX586 2.3 66.0 1.0 C7 A:IMX586 2.3 67.8 1.0 CD2 A:LEU198 2.9 48.6 1.0 CD1 A:LEU198 3.1 51.6 1.0 CG A:LEU198 3.4 47.7 1.0 CD2 A:TRP214 3.5 66.0 1.0 C2 A:IMX586 3.5 69.3 1.0 OG A:SER202 3.6 60.5 1.0 C5 A:IMX586 3.6 66.2 1.0 CE2 A:TRP214 3.6 64.0 1.0 CE3 A:TRP214 3.7 68.6 1.0 CB A:LEU198 3.9 45.5 1.0 O A:LEU198 3.9 50.1 1.0 CZ2 A:TRP214 4.0 69.2 1.0 CG A:TRP214 4.0 55.8 1.0 CZ3 A:TRP214 4.0 70.5 1.0 C3 A:IMX586 4.1 65.8 1.0 NE1 A:TRP214 4.1 61.7 1.0 CH2 A:TRP214 4.1 72.9 1.0 C A:LEU198 4.1 45.8 1.0 CD1 A:TRP214 4.3 56.9 1.0 N A:LYS199 4.5 41.5 1.0 CG A:LYS199 4.6 33.4 1.0 CA A:LYS199 4.6 38.5 1.0 CA A:LEU198 4.7 45.5 1.0 CB A:SER202 4.7 56.3 1.0 CB A:TRP214 4.7 51.0 1.0 C10 A:IMX586 4.8 68.0 1.0

Fluorine binding site 2 out of 4 in the Human Serum Albumin in Complex with Compound 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F587 b:77.0 occ:1.00 F11 A:IMX587 0.0 77.0 1.0 C6 A:IMX587 1.3 80.9 1.0 C4 A:IMX587 2.3 78.7 1.0 C7 A:IMX587 2.4 80.4 1.0 OG A:SER232 3.1 72.8 1.0 CG2 A:VAL216 3.2 56.5 1.0 C2 A:IMX587 3.6 82.6 1.0 CA A:SER232 3.6 65.0 1.0 CB A:VAL216 3.6 53.9 1.0 CG1 A:VAL235 3.7 50.6 1.0 C5 A:IMX587 3.7 79.3 1.0 CB A:VAL235 3.7 51.9 1.0 CG2 A:VAL235 3.8 51.1 1.0 CB A:SER232 3.9 67.9 1.0 C3 A:IMX587 4.1 82.5 1.0 N A:SER232 4.4 63.7 1.0 CG1 A:VAL216 4.6 47.6 1.0 O A:SER232 4.6 65.5 1.0 C A:SER232 4.6 64.8 1.0 O A:LYS212 4.7 46.0 1.0 CE1 A:PHE228 4.8 62.4 1.0 CA A:VAL216 4.8 54.0 1.0 C10 A:IMX587 4.8 82.2 1.0 NZ A:LYS212 4.9 53.9 1.0 O A:VAL231 4.9 56.7 1.0 C A:VAL231 4.9 60.4 1.0

Fluorine binding site 3 out of 4 in the Human Serum Albumin in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Serum Albumin in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F586 b:73.7 occ:1.00 F11 B:IMX586 0.0 73.7 1.0 C6 B:IMX586 1.3 59.9 1.0 C7 B:IMX586 2.3 60.3 1.0 C4 B:IMX586 2.3 52.7 1.0 OG B:SER202 2.7 57.3 1.0 CD2 B:TRP214 3.2 57.0 1.0 CG B:LEU198 3.4 55.3 1.0 CE3 B:TRP214 3.5 65.4 1.0 CE2 B:TRP214 3.5 63.5 1.0 CG B:TRP214 3.5 49.5 1.0 C2 B:IMX586 3.6 53.6 1.0 C5 B:IMX586 3.6 62.9 1.0 CD1 B:LEU198 3.7 59.5 1.0 CB B:SER202 3.8 47.9 1.0 O B:LEU198 3.9 49.1 1.0 NE1 B:TRP214 3.9 56.6 1.0 CD1 B:TRP214 3.9 54.4 1.0 CZ3 B:TRP214 4.0 65.5 1.0 CZ2 B:TRP214 4.0 65.2 1.0 CD2 B:LEU198 4.1 55.5 1.0 C3 B:IMX586 4.1 58.6 1.0 C B:LEU198 4.2 48.6 1.0 CB B:TRP214 4.2 48.2 1.0 CH2 B:TRP214 4.2 62.8 1.0 CB B:LEU198 4.5 50.1 1.0 N B:LYS199 4.5 45.9 1.0 CA B:LYS199 4.5 46.2 1.0 CD2 B:LEU481 4.8 68.9 1.0 C10 B:IMX586 4.8 57.6 1.0 CA B:LEU198 4.9 49.4 1.0 CG B:LYS199 5.0 47.2 1.0

Fluorine binding site 4 out of 4 in the Human Serum Albumin in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Serum Albumin in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F587 b:91.0 occ:1.00 F11 B:IMX587 0.0 91.0 1.0 C6 B:IMX587 1.3 86.7 1.0 C4 B:IMX587 2.3 87.4 1.0 C7 B:IMX587 2.4 83.2 1.0 CG2 B:VAL216 3.1 53.3 1.0 CA B:SER232 3.3 47.9 1.0 CG1 B:VAL235 3.4 44.7 1.0 CB B:VAL235 3.5 46.7 1.0 CB B:SER232 3.5 51.7 1.0 OG B:SER232 3.6 61.3 1.0 C2 B:IMX587 3.6 85.7 1.0 C5 B:IMX587 3.6 86.7 1.0 CG2 B:VAL235 3.9 47.4 1.0 C3 B:IMX587 4.1 86.9 1.0 O B:SER232 4.1 48.2 1.0 N B:SER232 4.2 47.2 1.0 C B:SER232 4.2 49.2 1.0 CB B:VAL216 4.4 45.7 1.0 CG1 B:VAL216 4.6 51.3 1.0 CZ B:PHE228 4.8 45.9 1.0 CA B:VAL235 4.8 43.8 1.0 C10 B:IMX587 4.8 83.3 1.0 CE1 B:PHE228 4.9 46.8 1.0 C B:VAL231 4.9 48.1 1.0 O B:VAL231 4.9 47.7 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