Chlorine in PDB 6mxr: Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98M,Hc- G99M]

The structure of Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98M,Hc- G99M], PDB code: 6mxr was solved by R.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.090, 95.470, 109.730, 90.00, 103.01, 90.00
R / Rfree (%)	16.7 / 20

The structure of Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98M,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-D98M,Hc- G99M] (pdb code 6mxr). 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-D98M,Hc- G99M], PDB code: 6mxr:
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-D98M,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-D98M,Hc- G99M] within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl301 b:33.8 occ:1.00 NE2 L:HIS91 2.9 25.5 1.0 NE1 H:TRP95 3.2 25.8 1.0 O H:HOH344 3.3 33.8 1.0 NE2 L:GLN89 3.3 26.8 1.0 OE1 L:GLN89 3.6 26.1 1.0 CD2 L:HIS91 3.6 24.3 1.0 CE H:MET100C 3.7 34.0 1.0 CZ2 H:TRP95 3.8 25.2 1.0 CE2 H:TRP95 3.8 24.5 1.0 CD L:GLN89 3.8 23.9 1.0 CA H:TYR100A 4.0 26.2 1.0 CG H:MET100C 4.0 28.2 1.0 C H:TYR100A 4.0 25.4 1.0 CE1 L:HIS91 4.0 23.4 1.0 N H:ALA100B 4.2 26.4 1.0 CD1 H:TRP95 4.3 27.5 1.0 CG L:PRO96 4.3 26.7 1.0 SD H:MET100C 4.4 31.5 1.0 O H:TYR100A 4.4 23.6 1.0 OH L:TYR36 4.5 24.8 1.0 NH1 H:ARG50 4.7 41.8 1.0 N H:MET100C 4.7 25.2 1.0 N H:TYR100A 4.8 25.1 1.0 CE1 H:HIS35 4.8 29.3 1.0 CA H:ALA100B 4.8 27.1 1.0 CG L:HIS91 4.9 24.1 1.0 CB L:PRO96 5.0 26.2 1.0 C H:ALA100B 5.0 25.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Dimeric BH1-Fab Variant [Hc-Y33W,Hc-D98M,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-D98M,Hc- G99M] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:28.4 occ:1.00 NE2 B:HIS91 3.0 22.1 1.0 O A:HOH371 3.0 38.6 1.0 NE1 A:TRP95 3.2 24.1 1.0 NE2 B:GLN89 3.3 26.6 1.0 CD2 B:HIS91 3.6 19.1 1.0 OE1 B:GLN89 3.6 25.8 1.0 CE A:MET100C 3.6 29.9 1.0 CD B:GLN89 3.8 22.2 1.0 CZ2 A:TRP95 3.8 23.7 1.0 CE2 A:TRP95 3.8 24.3 1.0 CG A:MET100C 3.9 23.5 1.0 CA A:TYR100A 4.0 23.8 1.0 C A:TYR100A 4.1 23.0 1.0 CE1 B:HIS91 4.1 21.4 1.0 N A:ALA100B 4.3 23.6 1.0 SD A:MET100C 4.3 25.8 1.0 CD1 A:TRP95 4.3 22.6 1.0 O A:HOH301 4.4 31.3 1.0 O A:TYR100A 4.4 21.5 1.0 OH B:TYR36 4.5 21.8 1.0 CG B:PRO96 4.5 27.8 1.0 N A:MET100C 4.7 22.1 1.0 CE1 A:HIS35 4.8 26.5 1.0 N A:TYR100A 4.9 23.1 1.0 CA A:ALA100B 4.9 23.4 1.0 CG B:HIS91 4.9 20.2 1.0 NE1 A:TRP47 5.0 26.7 1.0 CB B:PRO96 5.0 26.0 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