Chlorine in PDB 5om5: Crystal Structure of ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline

The structure of Crystal Structure of ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline, PDB code: 5om5 was solved by K.Schmidt, Y.A.Muller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.37 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.732, 84.732, 97.152, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 19.6

The binding sites of Chlorine atom in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline (pdb code 5om5). 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 ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline, PDB code: 5om5:

Chlorine binding site 1 out of 1 in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline


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 ALPHA1-Antichymotrypsin Variant Dbs-I-ALLO1: An Allosterically Triggered Drug-Binding Serpin For Doxycycline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:26.9 occ:1.00 NE A:ARG349 3.1 31.2 1.0 OG B:SER392 3.2 25.9 1.0 NH2 A:ARG349 3.3 34.3 1.0 O B:MET378 3.5 18.4 1.0 N B:SER392 3.6 16.7 1.0 CZ A:ARG349 3.6 36.4 1.0 C B:MET391 3.6 16.4 1.0 CA B:MET391 3.7 14.4 1.0 N B:MET391 3.7 15.9 1.0 CB B:PHE390 3.8 17.9 1.0 C B:PHE390 3.8 17.4 1.0 CB B:SER392 3.8 19.5 1.0 C B:MET378 3.8 18.7 1.0 CB B:MET378 3.9 18.1 1.0 O B:PHE390 3.9 17.7 1.0 CD A:ARG349 4.2 24.1 1.0 CG1 B:ILE380 4.2 24.9 1.0 N B:ILE379 4.3 17.9 1.0 O B:MET391 4.3 15.7 1.0 CA B:SER392 4.3 15.6 1.0 CD1 A:ILE51 4.4 24.7 1.0 CA B:MET378 4.5 17.9 1.0 CA B:PHE390 4.5 18.2 1.0 CA B:ILE379 4.5 18.4 0.5 CA B:ILE379 4.6 18.4 0.5 N B:ILE380 4.8 20.3 1.0 C B:ILE379 4.9 20.9 1.0 CG B:PHE390 4.9 17.2 1.0 NH1 A:ARG349 4.9 32.2 1.0 CD1 B:ILE380 5.0 38.3 1.0

K.Schmidt, B.R.Gardill, A.Kern, P.Kirchweger, M.Borsch, Y.A.Muller. Design of An Allosterically Modulated Doxycycline and Doxorubicin Drug-Binding Protein. Proc. Natl. Acad. Sci. V. 115 5744 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 29760101
DOI: 10.1073/PNAS.1716666115