Bromine in PDB 5u8a: Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine

The structure of Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine, PDB code: 5u8a was solved by C.G.Jakob, H.Zhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.31 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.768, 85.142, 91.443, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.3

The structure of Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Bromine atom in the Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine (pdb code 5u8a). 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 Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine, PDB code: 5u8a:

Bromine binding site 1 out of 1 in the Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Polycomb Protein Eed in Complex with Inhibitor: (3R,4S)-1-[(2-Bromo-6- Fluorophenyl)Methyl]-N,N-Dimethyl-4-(1-Methyl-1H-Indol-3-Yl) Pyrrolidin-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:26.8 occ:1.00 BR A:82D501 0.0 26.8 1.0 C17 A:82D501 1.9 14.8 1.0 C19 A:82D501 2.7 12.6 1.0 C16 A:82D501 2.9 14.0 1.0 C15 A:82D501 3.2 14.6 1.0 CD1 A:PHE97 3.3 16.1 1.0 O A:HOH601 3.3 17.5 1.0 N14 A:82D501 3.6 14.4 1.0 CG A:PHE97 3.9 15.3 1.0 CB A:PHE97 3.9 14.1 1.0 O A:TYR365 3.9 11.7 1.0 C20 A:82D501 4.0 12.6 1.0 CE1 A:PHE97 4.1 18.3 1.0 C22 A:82D501 4.1 13.8 1.0 CB A:TYR365 4.2 12.9 1.0 CZ A:ARG367 4.2 25.6 1.0 C5 A:82D501 4.2 17.7 1.0 NH1 A:ARG367 4.2 23.8 1.0 CD A:ARG414 4.3 13.3 1.0 O A:PHE97 4.3 17.7 1.0 C13 A:82D501 4.3 15.1 1.0 NH2 A:ARG367 4.4 27.7 1.0 CA A:PHE97 4.4 13.9 1.0 C6 A:82D501 4.6 19.2 1.0 C21 A:82D501 4.6 13.1 1.0 C A:TYR365 4.6 12.1 1.0 NE A:ARG367 4.6 23.1 1.0 CB A:ARG414 4.8 12.3 1.0 C A:PHE97 4.8 14.9 1.0 C24 A:82D501 4.8 13.8 1.0 CG A:ARG414 4.9 13.6 1.0 CA A:TYR365 4.9 12.0 1.0

M.L.Curtin, M.A.Pliushchev, H.Q.Li, M.Torrent, J.D.Dietrich, C.G.Jakob, H.Zhu, H.Zhao, Y.Wang, Z.Ji, R.F.Clark, K.A.Sarris, S.Selvaraju, B.Shaw, M.A.Algire, Y.He, P.L.Richardson, R.F.Sweis, C.Sun, G.G.Chiang, M.R.Michaelides. Sar of Amino Pyrrolidines As Potent and Novel Protein-Protein Interaction Inhibitors of the PRC2 Complex Through Eed Binding. Bioorg. Med. Chem. Lett. V. 27 1576 2017.
ISSN: ESSN 1464-3405
PubMed: 28254486
DOI: 10.1016/J.BMCL.2017.02.030