Fluorine in PDB 8a7n: Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125)

The structure of Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125), PDB code: 8a7n was solved by J.A.Newman, A.Gavard, H.Aitkenhead, N.Imprachim, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.20 / 1.90
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	100.392, 100.392, 99.194, 90, 90, 120
R / Rfree (%)	19.4 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125) (pdb code 8a7n). 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 Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125), PDB code: 8a7n:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125)


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 Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl)-2-Oxopyrrolidin-3-Yl) Amino)-N-Methylbenzamide (Cf-2-125) within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:57.9 occ:1.00 F1 A:L9E302 0.0 57.9 1.0 C1 A:L9E302 1.4 47.3 1.0 C2 A:L9E302 2.3 50.4 1.0 C6 A:L9E302 2.4 44.9 1.0 N1 A:L9E302 2.8 49.3 1.0 O2 A:L9E302 3.1 40.7 1.0 C21 A:L9E302 3.2 51.8 1.0 SD A:MET181 3.2 57.5 1.0 C3 A:L9E302 3.6 35.1 1.0 C5 A:L9E302 3.6 38.3 1.0 CD A:ARG174 3.7 40.8 1.0 CE A:MET181 3.9 40.9 1.0 C7 A:L9E302 4.0 46.7 1.0 CB A:ARG174 4.0 33.4 1.0 C4 A:L9E302 4.1 48.6 1.0 CG A:MET181 4.3 44.1 1.0 CB A:MET181 4.4 30.4 1.0 C9 A:L9E302 4.4 48.8 1.0 CE1 A:TYR88 4.5 27.9 1.0 CG A:ARG174 4.5 36.7 1.0 NH2 A:ARG174 4.5 41.0 1.0 OD2 A:ASP177 4.8 38.7 1.0 NE A:ARG174 4.9 43.0 1.0 C8 A:L9E302 5.0 52.1 1.0

J.A.Newman, A.Gavard, H.Aitkenhead, N.Imprachim, L.Sherestha, N.A.Burgess-Brown, F.Von Delft, C.Bountra, O.Gileadi. Crystal Structure of Human Brachyury G177D Variant in Complex with (S)-N-(3-Aminopropyl)-3-((1-(2-Fluorophenyl) -2-Oxopyrrolidin-3-Yl)Amino)-N-Methylbenzamide (Cf-2-125) To Be Published.