Bromine in PDB 5ir1: Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant

The structure of Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant, PDB code: 5ir1 was solved by K.P.Bzymek, J.C.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.23 / 2.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.040, 82.510, 211.540, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.5

The binding sites of Bromine atom in the Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant (pdb code 5ir1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant, PDB code: 5ir1:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant within 5.0Å range: probe atom residue distance (Å) B Occ E:Br3 b:73.2 occ:1.00 BR E:6CV3 0.0 73.2 1.0 CE2 E:6CV3 1.9 57.6 1.0 CD2 E:6CV3 2.9 51.9 1.0 CZ E:6CV3 2.9 46.1 1.0 O B:GLN39 3.4 21.1 1.0 CD1 E:LEU5 3.4 83.9 1.0 CG1 B:ILE92 3.7 30.7 1.0 CA E:LEU5 3.9 57.6 1.0 CD1 B:ILE92 4.0 37.6 1.0 N B:ILE92 4.0 20.3 1.0 CG E:6CV3 4.2 48.4 1.0 CE1 E:6CV3 4.2 49.5 1.0 C B:GLN39 4.4 23.2 1.0 N E:LEU5 4.4 50.1 1.0 CB E:LEU5 4.4 73.5 1.0 O E:ASP4 4.4 45.0 1.0 CB B:ILE92 4.4 26.8 1.0 CA B:ALA91 4.5 17.3 1.0 CD B:PRO41 4.5 24.6 1.0 C B:ALA91 4.5 19.1 1.0 CG E:LEU5 4.6 81.2 1.0 C E:ASP4 4.6 46.3 1.0 CD1 B:LEU114 4.7 27.6 1.0 O E:LEU5 4.7 57.1 1.0 CD1 E:6CV3 4.7 46.5 1.0 CA B:SER40 4.7 28.6 1.0 C E:LEU5 4.8 56.0 1.0 CA B:ILE92 4.8 22.5 1.0 N B:SER40 5.0 24.5 1.0 O E:HOH103 5.0 44.5 1.0

Bromine binding site 2 out of 2 in the Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cetuximab Fab in Complex with 3-Bromophenylalanine Meditope Variant within 5.0Å range: probe atom residue distance (Å) B Occ F:Br3 b:65.5 occ:1.00 BR F:6CV3 0.0 65.5 1.0 CE2 F:6CV3 2.0 47.6 1.0 CD2 F:6CV3 2.9 38.3 1.0 CZ F:6CV3 2.9 42.8 1.0 O D:GLN39 3.4 24.9 1.0 CG1 D:ILE92 3.7 31.2 1.0 CD1 F:LEU5 3.8 60.5 1.0 CA F:LEU5 4.1 52.6 1.0 N D:ILE92 4.1 23.2 1.0 CG F:6CV3 4.2 35.5 1.0 CD D:PRO41 4.2 36.5 1.0 CE1 F:6CV3 4.2 36.9 1.0 CD1 D:ILE92 4.3 26.7 1.0 O F:ASP4 4.3 39.4 1.0 C D:GLN39 4.4 21.9 1.0 CA D:ALA91 4.5 25.9 1.0 N F:LEU5 4.6 49.5 1.0 C D:ALA91 4.6 20.9 1.0 C F:ASP4 4.6 43.4 1.0 CB F:LEU5 4.6 52.4 1.0 CA D:SER40 4.6 33.5 1.0 CD1 D:LEU114 4.7 22.2 1.0 CB D:ILE92 4.7 16.5 1.0 CG D:PRO41 4.7 29.0 1.0 CD1 F:6CV3 4.7 32.4 1.0 N D:PRO41 4.8 34.0 1.0 CG F:LEU5 4.8 57.9 1.0 N D:SER40 4.9 30.2 1.0 CG F:ARG8 4.9 59.1 1.0 C D:SER40 4.9 32.6 1.0 CA F:ARG8 5.0 49.8 1.0 O F:LEU5 5.0 54.0 1.0

K.P.Bzymek, K.A.Avery, Y.Ma, D.A.Horne, J.C.Williams. Natural and Non-Natural Amino-Acid Side-Chain Substitutions: Affinity and Diffraction Studies of Meditope-Fab Complexes. Acta Crystallogr F Struct V. 72 820 2016BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 27834791
DOI: 10.1107/S2053230X16016149