Bromine in PDB 5iop: Cetuximab Fab in Complex with 4-Bromophenylalanine Meditope Variant

The structure of Cetuximab Fab in Complex with 4-Bromophenylalanine Meditope Variant, PDB code: 5iop 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)	33.13 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.050, 83.160, 212.260, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.6

The binding sites of Bromine atom in the Cetuximab Fab in Complex with 4-Bromophenylalanine Meditope Variant (pdb code 5iop). 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 4-Bromophenylalanine Meditope Variant, PDB code: 5iop:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Cetuximab Fab in Complex with 4-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 4-Bromophenylalanine Meditope Variant within 5.0Å range: probe atom residue distance (Å) B Occ E:Br3 b:65.5 occ:1.00 BR E:4BF3 0.0 65.5 1.0 CZ E:4BF3 1.9 43.4 1.0 CE1 E:4BF3 2.9 31.9 1.0 CE2 E:4BF3 2.9 39.7 1.0 CD1 B:ILE92 3.3 19.4 1.0 OE1 B:GLN39 3.3 38.0 1.0 CG E:ARG8 3.3 51.4 1.0 CG1 B:ILE92 3.6 21.3 1.0 OH B:TYR94 3.7 39.3 1.0 CB B:ILE92 3.7 16.4 1.0 CD B:GLN39 3.8 32.6 1.0 CG B:GLN39 3.9 19.9 1.0 CB B:GLN39 4.0 13.8 1.0 CD E:ARG8 4.0 49.5 1.0 CA E:ARG8 4.1 41.0 1.0 CD1 E:4BF3 4.2 30.1 1.0 CB E:ARG8 4.2 49.8 1.0 CD2 E:4BF3 4.2 37.4 1.0 NE E:ARG8 4.2 46.1 1.0 CG2 B:ILE92 4.3 16.9 1.0 O B:GLN39 4.3 19.1 1.0 CD2 E:LEU5 4.4 30.7 1.0 NE2 A:GLN38 4.6 29.1 1.0 NE2 B:GLN39 4.7 27.9 1.0 CG E:4BF3 4.7 31.1 1.0 CZ B:TYR94 4.8 34.3 1.0 O E:ASP4 4.9 31.8 1.0 C B:GLN39 4.9 23.3 1.0 CA E:LEU5 4.9 25.1 1.0 C E:ARG8 4.9 34.9 1.0 CA B:ILE92 5.0 19.1 1.0

Bromine binding site 2 out of 2 in the Cetuximab Fab in Complex with 4-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 4-Bromophenylalanine Meditope Variant within 5.0Å range: probe atom residue distance (Å) B Occ F:Br3 b:73.9 occ:1.00 BR F:4BF3 0.0 73.9 1.0 CZ F:4BF3 1.9 45.1 1.0 CE1 F:4BF3 2.9 33.5 1.0 CE2 F:4BF3 2.9 39.6 1.0 CD1 D:ILE92 3.4 19.5 1.0 CA F:ARG8 3.5 48.9 1.0 CG F:ARG8 3.5 61.9 1.0 CB F:ARG8 3.7 57.9 1.0 OE1 D:GLN39 3.7 24.2 1.0 CD F:ARG8 3.8 58.8 1.0 OH D:TYR94 3.9 29.5 1.0 NE2 C:GLN38 4.2 19.1 1.0 CD1 F:4BF3 4.2 30.3 1.0 CG1 D:ILE92 4.2 30.2 1.0 CD2 F:4BF3 4.2 35.1 1.0 CB D:ILE92 4.3 25.8 1.0 CD D:GLN39 4.3 32.0 1.0 C F:ARG8 4.3 43.6 1.0 CB D:GLN39 4.4 21.7 1.0 O F:ARG8 4.5 46.4 1.0 NE F:ARG8 4.5 59.8 1.0 N F:ARG8 4.5 44.1 1.0 CG D:GLN39 4.6 28.8 1.0 CG F:4BF3 4.7 33.9 1.0 CG2 D:ILE92 4.8 20.1 1.0 O D:GLN39 4.9 28.6 1.0 O F:ASP4 4.9 36.0 1.0 CD C:GLN38 4.9 25.0 1.0 CD2 F:LEU5 4.9 26.5 1.0 CZ D:TYR94 5.0 21.2 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