Chlorine in PDB 6zu8: Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib

The structure of Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib, PDB code: 6zu8 was solved by J.A.Newman, A.E.Gavard, L.Shrestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.46 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.107, 49.269, 83.740, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 26

The structure of Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib (pdb code 6zu8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib, PDB code: 6zu8:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:65.5 occ:1.00 CL1 A:0WN302 0.0 65.5 1.0 C12 A:0WN302 1.7 47.1 1.0 C13 A:0WN302 2.7 47.6 1.0 C14 A:0WN302 2.7 44.8 1.0 F18 A:0WN302 2.9 63.0 1.0 CB A:HIS171 3.4 39.8 1.0 CG2 A:ILE182 3.4 52.1 1.0 CD1 A:ILE182 3.6 60.2 1.0 CG A:HIS171 3.6 47.5 1.0 CG2 A:VAL173 3.6 49.4 1.0 C15 A:0WN302 4.0 52.2 1.0 C16 A:0WN302 4.0 44.3 1.0 ND1 A:HIS171 4.0 41.3 1.0 CD2 A:HIS171 4.1 45.7 1.0 CG1 A:ILE182 4.3 54.9 1.0 CB A:ILE182 4.5 54.6 1.0 C17 A:0WN302 4.5 43.1 1.0 CD2 A:LEU91 4.7 47.8 1.0 CE1 A:HIS171 4.7 51.1 1.0 NE2 A:HIS171 4.8 53.6 1.0 CA A:HIS171 4.8 40.0 1.0 CG A:LEU91 4.9 41.7 1.0 CB A:LEU91 5.0 39.4 1.0

J.A.Newman, A.E.Gavard, L.Shrestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib To Be Published.