Fluorine in PDB 5eqg: Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide

The structure of Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide, PDB code: 5eqg was solved by K.Kapoor, J.Finer-Moore, B.P.Pedersen, L.Caboni, A.B.Waight, R.Hillig, P.Bringmann, I.Heisler, T.Muller, H.Siebeneicher, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.22 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.338, 102.497, 68.162, 90.00, 99.55, 90.00
R / Rfree (%)	23.5 / 28.1

The binding sites of Fluorine atom in the Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide (pdb code 5eqg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide, PDB code: 5eqg:

Fluorine binding site 1 out of 1 in the Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mfs Transporter in Complex with Inhibitor (2~{S})-3-(4-Fluorophenyl)- 2-[2-(3-Hydroxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:96.6 occ:1.00 F20 A:5RE501 0.0 96.6 1.0 C19 A:5RE501 1.4 85.7 1.0 C18 A:5RE501 2.4 72.4 1.0 C21 A:5RE501 2.4 74.2 1.0 H181 A:5RE501 2.6 86.9 1.0 H211 A:5RE501 2.6 89.0 1.0 HE2 A:PHE379 3.2 0.5 1.0 C17 A:5RE501 3.6 84.8 1.0 C22 A:5RE501 3.6 92.5 1.0 CE2 A:PHE379 3.9 93.8 1.0 HZ A:PHE379 4.0 0.9 1.0 C16 A:5RE501 4.1 0.3 1.0 HE2 A:PHE291 4.1 0.5 1.0 HD11 A:ILE168 4.3 92.9 1.0 HD2 A:PHE291 4.3 0.6 1.0 CZ A:PHE379 4.4 92.5 1.0 H171 A:5RE501 4.4 0.8 1.0 H221 A:5RE501 4.4 0.1 1.0 HD21 A:ASN288 4.5 85.2 1.0 HG21 A:ILE164 4.5 88.5 1.0 CE2 A:PHE291 4.5 97.9 1.0 HD13 A:ILE287 4.5 0.7 1.0 HD12 A:ILE168 4.6 92.9 1.0 CD2 A:PHE291 4.6 84.7 1.0 HD13 A:ILE168 4.7 92.9 1.0 HG22 A:ILE164 4.7 88.5 1.0 CD1 A:ILE168 4.7 77.4 1.0 HB A:ILE287 5.0 0.3 1.0 CG2 A:ILE164 5.0 73.8 1.0

K.Kapoor, J.S.Finer-Moore, B.P.Pedersen, L.Caboni, A.Waight, R.C.Hillig, P.Bringmann, I.Heisler, T.Muller, H.Siebeneicher, R.M.Stroud. Mechanism of Inhibition of Human Glucose Transporter GLUT1 Is Conserved Between Cytochalasin B and Phenylalanine Amides. Proc.Natl.Acad.Sci.Usa V. 113 4711 2016.
ISSN: ESSN 1091-6490
PubMed: 27078104
DOI: 10.1073/PNAS.1603735113