Chlorine in PDB 6mxs: Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M]

The structure of Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M], PDB code: 6mxs was solved by R.Shi, M.-E.Picard, M.S.Manenda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.679, 95.960, 110.110, 90.00, 103.68, 90.00
R / Rfree (%)	19.1 / 22.9

The structure of Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M] also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M] (pdb code 6mxs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M], PDB code: 6mxs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M]


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 the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M] within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl301 b:27.5 occ:1.00 NE2 L:HIS91 3.0 24.0 1.0 NE1 H:TRP95 3.1 20.8 1.0 O H:HOH401 3.2 27.5 1.0 NE2 L:GLN89 3.3 23.1 1.0 CE H:MET100C 3.6 25.3 1.0 CD2 L:HIS91 3.7 24.4 1.0 OE1 L:GLN89 3.7 21.8 1.0 CE2 H:TRP95 3.8 20.7 1.0 CD L:GLN89 3.8 20.7 1.0 CZ2 H:TRP95 3.9 20.9 1.0 CG H:MET100C 3.9 23.9 1.0 CA H:TYR100A 3.9 21.0 1.0 C H:TYR100A 4.0 21.6 1.0 CE1 L:HIS91 4.2 22.7 1.0 N H:ALA100B 4.2 20.5 1.0 CD1 H:TRP95 4.3 21.2 1.0 CG L:PRO96 4.3 24.9 1.0 SD H:MET100C 4.4 25.2 1.0 O H:HOH364 4.4 28.9 1.0 O H:TYR100A 4.5 19.1 1.0 OH L:TYR36 4.5 18.9 1.0 N H:MET100C 4.7 22.2 1.0 CE1 H:HIS35 4.7 25.9 1.0 N H:TYR100A 4.8 19.3 1.0 NE1 H:TRP47 4.9 26.6 1.0 CB H:TYR100A 4.9 21.6 1.0 CA H:ALA100B 4.9 20.3 1.0 CG L:HIS91 4.9 22.2 1.0 CD1 H:TYR100A 5.0 30.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98F,Hc- G99M] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:24.4 occ:1.00 NE2 B:HIS91 2.9 17.9 1.0 NE1 A:TRP95 3.1 18.0 1.0 NE2 B:GLN89 3.3 23.0 1.0 O A:HOH332 3.4 31.7 1.0 CD2 B:HIS91 3.6 16.6 1.0 CE A:MET100C 3.6 25.4 1.0 OE1 B:GLN89 3.7 20.8 1.0 CZ2 A:TRP95 3.8 19.7 1.0 CD B:GLN89 3.8 19.1 1.0 CE2 A:TRP95 3.8 18.9 1.0 CA A:TYR100A 3.9 19.3 1.0 C A:TYR100A 3.9 21.2 1.0 CG A:MET100C 3.9 21.4 1.0 CE1 B:HIS91 4.0 18.7 1.0 N A:ALA100B 4.2 20.2 1.0 CG B:PRO96 4.4 24.1 1.0 CD1 A:TRP95 4.4 18.9 1.0 SD A:MET100C 4.4 23.7 1.0 O A:TYR100A 4.4 20.4 1.0 O A:HOH334 4.5 30.9 1.0 OH B:TYR36 4.6 17.1 1.0 N A:MET100C 4.6 20.8 1.0 N A:TYR100A 4.7 19.4 1.0 CE1 A:HIS35 4.8 20.9 1.0 CB A:TYR100A 4.8 17.9 1.0 CG B:HIS91 4.8 17.2 1.0 CA A:ALA100B 4.8 18.6 1.0 CD1 A:TYR100A 4.9 23.0 1.0 C A:ALA100B 4.9 19.9 1.0 NE1 A:TRP47 4.9 23.8 1.0

J.D.Schrag, M.E.Picard, F.Gaudreault, L.P.Gagnon, J.Baardsnes, M.S.Manenda, J.Sheff, C.Deprez, C.Baptista, H.Hogues, J.F.Kelly, E.O.Purisima, R.Shi, T.Sulea. Binding Symmetry and Surface Flexibility Mediate Antibody Self-Association. Mabs V. 11 1300 2019.
ISSN: ESSN 1942-0870
PubMed: 31318308
DOI: 10.1080/19420862.2019.1632114