Fluorine in PDB 4la0: X-Ray Study of Human Serum Albumin Complexed with Bicalutamide

The structure of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide, PDB code: 4la0 was solved by Z.Wang, J.X.Ho, J.Ruble, J.P.Rose, D.C.Carter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.86 / 2.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.444, 59.568, 95.957, 73.22, 83.93, 74.17
R / Rfree (%)	19.9 / 25.4

The binding sites of Fluorine atom in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide (pdb code 4la0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide, PDB code: 4la0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.4 occ:1.00 F18 A:198601 0.0 42.4 1.0 C18 A:198601 1.3 48.9 1.0 C17 A:198601 2.4 46.1 1.0 C19 A:198601 2.4 49.5 1.0 C16 A:198601 3.6 56.2 1.0 C20 A:198601 3.6 48.0 1.0 CA A:TYR138 3.7 34.1 1.0 CG A:GLU141 3.8 32.9 1.0 C2 A:198601 3.9 54.8 1.0 C3 A:198601 3.9 63.9 1.0 F7C A:198601 4.0 75.8 1.0 CB A:GLU141 4.0 31.1 1.0 O A:LYS137 4.0 32.5 1.0 N A:TYR138 4.1 30.6 1.0 C15 A:198601 4.1 61.7 1.0 C1 A:198601 4.1 61.2 1.0 C A:LYS137 4.2 35.5 1.0 C4 A:198601 4.2 58.6 1.0 CB A:TYR138 4.2 28.7 1.0 C6 A:198601 4.4 60.3 1.0 C7 A:198601 4.4 72.2 1.0 C5 A:198601 4.5 59.3 1.0 CD1 A:TYR138 4.5 33.2 1.0 F7A A:198601 4.5 59.9 1.0 C A:TYR138 4.8 28.9 1.0 N9 A:198601 4.8 60.2 1.0 O A:TYR138 4.8 28.3 1.0 CG A:TYR138 4.9 28.2 1.0 C8 A:198601 5.0 62.4 1.0

Fluorine binding site 2 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.6 occ:1.00 F7B A:198601 0.0 60.6 1.0 C7 A:198601 1.4 72.2 1.0 F7C A:198601 2.2 75.8 1.0 F7A A:198601 2.3 59.9 1.0 C3 A:198601 2.4 63.9 1.0 C4 A:198601 3.0 58.6 1.0 C8 A:198601 3.0 62.4 1.0 C2 A:198601 3.4 54.8 1.0 N8 A:198601 3.5 71.2 1.0 CD1 A:LEU182 3.6 35.7 1.0 CG A:ARG117 3.6 51.1 1.0 SD A:MET123 3.9 51.1 1.0 C5 A:198601 4.3 59.3 1.0 NE A:ARG117 4.3 48.8 1.0 CD A:ARG117 4.4 53.0 1.0 CB A:ARG117 4.5 52.0 1.0 C1 A:198601 4.6 61.2 1.0 CG A:LEU182 4.6 36.2 1.0 CD2 A:LEU182 4.6 31.1 1.0 CE A:MET123 4.8 42.2 1.0 CB A:LEU182 4.9 31.5 1.0 C6 A:198601 4.9 60.3 1.0

Fluorine binding site 3 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.8 occ:1.00 F7C A:198601 0.0 75.8 1.0 C7 A:198601 1.3 72.2 1.0 F7A A:198601 2.2 59.9 1.0 F7B A:198601 2.2 60.6 1.0 C3 A:198601 2.3 63.9 1.0 C8 A:198601 2.9 62.4 1.0 C4 A:198601 2.9 58.6 1.0 N8 A:198601 3.4 71.2 1.0 C2 A:198601 3.4 54.8 1.0 F18 A:198601 4.0 42.4 1.0 C5 A:198601 4.2 59.3 1.0 CD1 A:TYR138 4.4 33.2 1.0 C1 A:198601 4.6 61.2 1.0 C18 A:198601 4.6 48.9 1.0 C19 A:198601 4.8 49.5 1.0 CE1 A:TYR138 4.8 32.7 1.0 C6 A:198601 4.9 60.3 1.0

Fluorine binding site 4 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:59.9 occ:1.00 F7A A:198601 0.0 59.9 1.0 C7 A:198601 1.4 72.2 1.0 F7C A:198601 2.2 75.8 1.0 F7B A:198601 2.3 60.6 1.0 C3 A:198601 2.3 63.9 1.0 C2 A:198601 2.6 54.8 1.0 C4 A:198601 3.6 58.6 1.0 SD A:MET123 3.9 51.1 1.0 CZ A:PHE165 3.9 35.0 1.0 C1 A:198601 4.0 61.2 1.0 CE2 A:PHE165 4.0 36.7 1.0 O10 A:198601 4.1 56.3 1.0 C19 A:198601 4.2 49.5 1.0 CZ A:PHE134 4.3 44.3 1.0 C8 A:198601 4.3 62.4 1.0 CE2 A:PHE134 4.5 41.5 1.0 F18 A:198601 4.5 42.4 1.0 C18 A:198601 4.6 48.9 1.0 CD1 A:LEU182 4.7 35.7 1.0 C5 A:198601 4.7 59.3 1.0 C20 A:198601 4.8 48.0 1.0 N9 A:198601 4.9 60.2 1.0 C6 A:198601 4.9 60.3 1.0 C10 A:198601 4.9 57.1 1.0 CG A:MET123 4.9 43.2 1.0

Fluorine binding site 5 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:58.2 occ:1.00 F18 B:198601 0.0 58.2 1.0 C18 B:198601 1.3 57.6 1.0 C17 B:198601 2.4 53.0 1.0 C19 B:198601 2.4 55.4 1.0 CG B:GLU141 3.5 44.2 1.0 C16 B:198601 3.6 57.3 1.0 C20 B:198601 3.6 51.3 1.0 O B:LYS137 3.7 44.1 1.0 CB B:GLU141 3.7 45.0 1.0 CA B:TYR138 3.8 44.4 1.0 C2 B:198601 3.8 59.3 1.0 C3 B:198601 4.0 62.1 1.0 N B:TYR138 4.0 46.4 1.0 C B:LYS137 4.0 48.9 1.0 C1 B:198601 4.1 58.3 1.0 F7B B:198601 4.1 63.2 1.0 C15 B:198601 4.1 58.9 1.0 C4 B:198601 4.4 58.0 1.0 CB B:TYR138 4.4 39.1 1.0 C6 B:198601 4.5 55.6 1.0 C7 B:198601 4.5 64.4 1.0 N9 B:198601 4.6 59.6 1.0 C5 B:198601 4.6 55.5 1.0 CB B:LYS137 4.8 49.2 1.0 F7A B:198601 4.8 57.6 1.0 CD1 B:TYR138 4.8 41.9 1.0 C B:TYR138 4.8 42.8 1.0 CD B:GLU141 4.9 44.0 1.0 O B:TYR138 4.9 43.3 1.0 CD2 B:LEU115 5.0 55.8 1.0 O B:HOH745 5.0 52.2 1.0

Fluorine binding site 6 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:63.2 occ:1.00 F7B B:198601 0.0 63.2 1.0 C7 B:198601 1.4 64.4 1.0 F7A B:198601 2.2 57.6 1.0 F7C B:198601 2.2 55.3 1.0 C3 B:198601 2.4 62.1 1.0 O B:HOH745 3.1 52.2 1.0 C4 B:198601 3.1 58.0 1.0 C8 B:198601 3.2 68.1 1.0 C2 B:198601 3.4 59.3 1.0 N8 B:198601 3.7 74.6 1.0 CE2 B:TYR161 3.8 45.4 1.0 F18 B:198601 4.1 58.2 1.0 CD1 B:TYR138 4.1 41.9 1.0 O B:HOH710 4.2 40.5 1.0 C5 B:198601 4.3 55.5 1.0 OH B:TYR161 4.4 47.2 1.0 CZ B:TYR161 4.4 50.1 1.0 CD2 B:TYR161 4.5 43.0 1.0 CE1 B:TYR138 4.5 42.2 1.0 C19 B:198601 4.5 55.4 1.0 C1 B:198601 4.6 58.3 1.0 C18 B:198601 4.7 57.6 1.0 CE B:MET123 4.7 50.1 1.0 C6 B:198601 5.0 55.6 1.0

Fluorine binding site 7 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:55.3 occ:1.00 F7C B:198601 0.0 55.3 1.0 C7 B:198601 1.3 64.4 1.0 F7B B:198601 2.2 63.2 1.0 F7A B:198601 2.2 57.6 1.0 C3 B:198601 2.4 62.1 1.0 C8 B:198601 2.9 68.1 1.0 C4 B:198601 3.0 58.0 1.0 CE B:MET123 3.2 50.1 1.0 N8 B:198601 3.4 74.6 1.0 C2 B:198601 3.6 59.3 1.0 O B:HOH710 3.7 40.5 1.0 CD1 B:LEU182 3.8 42.0 1.0 O B:HOH745 3.8 52.2 1.0 CG B:ARG117 4.1 55.5 1.0 CE2 B:TYR161 4.2 45.4 1.0 NE B:ARG117 4.3 50.3 1.0 C5 B:198601 4.3 55.5 1.0 CD B:ARG117 4.6 56.0 1.0 SD B:MET123 4.6 61.3 1.0 CG B:LEU182 4.7 38.2 1.0 C1 B:198601 4.7 58.3 1.0 CD2 B:LEU182 4.8 32.3 1.0 OH B:TYR161 4.9 47.2 1.0 CZ B:PHE165 4.9 43.3 1.0

Fluorine binding site 8 out of 8 in the X-Ray Study of Human Serum Albumin Complexed with Bicalutamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Study of Human Serum Albumin Complexed with Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:57.6 occ:1.00 F7A B:198601 0.0 57.6 1.0 C7 B:198601 1.4 64.4 1.0 O B:HOH745 1.9 52.2 1.0 F7B B:198601 2.2 63.2 1.0 F7C B:198601 2.2 55.3 1.0 C3 B:198601 2.4 62.1 1.0 C2 B:198601 2.8 59.3 1.0 CE B:MET123 3.0 50.1 1.0 C4 B:198601 3.7 58.0 1.0 CZ B:PHE165 3.8 43.3 1.0 CE2 B:PHE165 4.0 43.6 1.0 CZ B:PHE134 4.1 47.5 1.0 C19 B:198601 4.2 55.4 1.0 C1 B:198601 4.2 58.3 1.0 CE2 B:TYR161 4.3 45.4 1.0 C8 B:198601 4.3 68.1 1.0 CE2 B:PHE134 4.5 48.2 1.0 O10 B:198601 4.5 49.1 1.0 CD2 B:TYR161 4.6 43.0 1.0 SD B:MET123 4.7 61.3 1.0 F18 B:198601 4.8 58.2 1.0 CD1 B:LEU182 4.8 42.0 1.0 C20 B:198601 4.8 51.3 1.0 C5 B:198601 4.8 55.5 1.0 C18 B:198601 4.8 57.6 1.0

Z.M.Wang, J.X.Ho, J.R.Ruble, J.Rose, F.Ruker, M.Ellenburg, R.Murphy, J.Click, E.Soistman, L.Wilkerson, D.C.Carter. Structural Studies of Several Clinically Important Oncology Drugs in Complex with Human Serum Albumin. Biochim.Biophys.Acta V.1830 5356 2013.
ISSN: ISSN 0006-3002
PubMed: 23838380
DOI: 10.1016/J.BBAGEN.2013.06.032