Fluorine in PDB 1tou: Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand

The structure of Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand, PDB code: 1tou was solved by R.Ringom, E.Axen, J.Uppenberg, T.Lundback, L.Rondahl, T.Barf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.829, 53.106, 31.383, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 27.9

The binding sites of Fluorine atom in the Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand (pdb code 1tou). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand, PDB code: 1tou:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.5 occ:1.00 F27 A:B1V501 0.0 35.5 1.0 C24 A:B1V501 1.3 32.7 1.0 F25 A:B1V501 2.1 36.2 1.0 F26 A:B1V501 2.2 35.8 1.0 C9 A:B1V501 2.3 31.5 1.0 N11 A:B1V501 3.0 30.2 1.0 C7 A:B1V501 3.2 30.2 1.0 C18 A:B1V501 3.4 31.4 1.0 CE2 A:TYR19 3.5 17.1 1.0 O A:HOH587 3.7 17.7 1.0 CE1 A:PHE16 3.8 20.1 1.0 C19 A:B1V501 3.8 29.3 1.0 SG A:CYS117 3.9 25.5 1.0 OH A:TYR19 4.1 19.9 1.0 CZ A:PHE16 4.1 21.2 1.0 C1 A:B1V501 4.2 30.5 1.0 CZ A:TYR19 4.2 18.4 1.0 O A:HOH581 4.3 20.6 1.0 CD2 A:TYR19 4.4 18.9 1.0 C5 A:B1V501 4.4 30.1 1.0 CD1 A:ILE104 4.4 22.6 1.0 CB A:CYS117 4.5 21.4 1.0 C20 A:B1V501 4.7 29.6 1.0 N17 A:B1V501 4.7 30.2 1.0 N3 A:B1V501 4.8 30.6 1.0 CG1 A:ILE104 4.8 20.8 1.0 CD1 A:PHE16 5.0 20.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:36.2 occ:1.00 F25 A:B1V501 0.0 36.2 1.0 C24 A:B1V501 1.3 32.7 1.0 F27 A:B1V501 2.1 35.5 1.0 F26 A:B1V501 2.1 35.8 1.0 C9 A:B1V501 2.2 31.5 1.0 C7 A:B1V501 2.6 30.2 1.0 SG A:CYS117 3.2 25.5 1.0 CD1 A:ILE104 3.4 22.6 1.0 N11 A:B1V501 3.5 30.2 1.0 CG1 A:ILE104 3.5 20.8 1.0 CG2 A:ILE104 3.5 19.6 1.0 C5 A:B1V501 4.0 30.1 1.0 CB A:ILE104 4.2 20.4 1.0 CB A:CYS117 4.3 21.4 1.0 CG1 A:VAL115 4.4 18.2 1.0 O A:HOH587 4.5 17.7 1.0 C1 A:B1V501 4.5 30.5 1.0 O A:HOH581 4.6 20.6 1.0 NH2 A:ARG106 4.6 28.9 1.0 OH A:TYR19 4.7 19.9 1.0 N3 A:B1V501 4.8 30.6 1.0 O13 A:B1V501 4.9 30.5 1.0 CE2 A:TYR19 4.9 17.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Adipocyte Fatty Acid Binding Protein in Complex with A Non-Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.8 occ:1.00 F26 A:B1V501 0.0 35.8 1.0 C24 A:B1V501 1.3 32.7 1.0 F25 A:B1V501 2.1 36.2 1.0 F27 A:B1V501 2.2 35.5 1.0 C9 A:B1V501 2.3 31.5 1.0 N11 A:B1V501 2.7 30.2 1.0 O A:HOH581 2.8 20.6 1.0 C7 A:B1V501 3.5 30.2 1.0 C18 A:B1V501 3.6 31.4 1.0 O A:HOH587 3.7 17.7 1.0 CD1 A:ILE104 3.8 22.6 1.0 C19 A:B1V501 4.0 29.3 1.0 C1 A:B1V501 4.0 30.5 1.0 O A:HOH633 4.3 44.2 1.0 O A:HOH585 4.5 21.2 1.0 C5 A:B1V501 4.6 30.1 1.0 CG1 A:ILE104 4.7 20.8 1.0 C15 A:B1V501 4.7 29.9 1.0 NH2 A:ARG106 4.7 28.9 1.0 N3 A:B1V501 4.8 30.6 1.0 O A:HOH634 4.9 38.1 1.0 N17 A:B1V501 4.9 30.2 1.0

R.Ringom, E.Axen, J.Uppenberg, T.Lundback, L.Rondahl, T.Barf. Substituted Benzylamino-6-(Trifluoromethyl)Pyrimidin-4(1H)- Ones: A Novel Class of Selective Human A-Fabp Inhibitors. Bioorg.Med.Chem.Lett. V. 14 4449 2004.
ISSN: ISSN 0960-894X
PubMed: 15357970
DOI: 10.1016/J.BMCL.2004.06.058