Bromine in PDB 5eqh: Mfs Transporter in Complex with Inhibitor (2~{S})-3-(2-Bromophenyl)-2- [2-(4-Methoxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide

The structure of Mfs Transporter in Complex with Inhibitor (2~{S})-3-(2-Bromophenyl)-2- [2-(4-Methoxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide, PDB code: 5eqh 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)	41.84 / 2.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.510, 102.360, 68.723, 90.00, 98.97, 90.00
R / Rfree (%)	22.6 / 26.6

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

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Mfs Transporter in Complex with Inhibitor (2~{S})-3-(2-Bromophenyl)-2- [2-(4-Methoxyphenyl)Ethanoylamino]-~{N}-[(1~{S})-1- Phenylethyl]Propanamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:0.6 occ:1.00 BR1 A:5RF501 0.0 0.6 1.0 C17 A:5RF501 1.9 81.4 1.0 H152 A:5RF501 2.9 0.9 1.0 C16 A:5RF501 2.9 0.5 1.0 C19 A:5RF501 2.9 96.1 1.0 H151 A:5RF501 2.9 0.9 1.0 H191 A:5RF501 3.0 0.4 1.0 C15 A:5RF501 3.1 0.9 1.0 HD21 A:ASN288 3.9 95.1 1.0 HE22 A:GLN283 4.0 87.2 1.0 HG21 A:ILE164 4.1 83.5 1.0 C22 A:5RF501 4.2 93.9 1.0 C20 A:5RF501 4.2 0.3 1.0 HG21 A:THR30 4.3 81.6 1.0 HD13 A:ILE287 4.5 88.0 1.0 OD1 A:ASN288 4.5 89.5 1.0 HZ A:PHE379 4.5 0.7 1.0 HE1 A:PHE26 4.6 70.4 1.0 ND2 A:ASN288 4.6 79.2 1.0 C14 A:5RF501 4.6 0.9 1.0 O24 A:5RF501 4.7 81.7 1.0 C21 A:5RF501 4.7 94.3 1.0 HD11 A:ILE168 4.8 74.7 1.0 NE2 A:GLN283 4.8 72.6 1.0 CG2 A:ILE164 4.9 69.6 1.0 HG22 A:ILE164 4.9 83.5 1.0 HE2 A:PHE379 4.9 93.5 1.0 H221 A:5RF501 5.0 0.6 1.0 H201 A:5RF501 5.0 0.2 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