Chlorine in PDB 6hgm: Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy

The structure of Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy, PDB code: 6hgm 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)	38.67 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.338, 77.341, 79.283, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 18.1

The structure of Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy (pdb code 6hgm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy, PDB code: 6hgm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy


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 Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:16.7 occ:1.00 HE A:ARG349 2.3 22.2 1.0 HG B:SER392 2.4 20.7 1.0 HH21 A:ARG349 2.5 29.3 1.0 NE A:ARG349 3.1 18.5 1.0 HA B:MET391 3.1 12.1 1.0 OG B:SER392 3.2 17.2 1.0 HB3 B:PHE390 3.2 16.9 1.0 NH2 A:ARG349 3.2 24.4 1.0 HG12 B:ILE380 3.3 21.3 1.0 HB2 B:MET378 3.3 16.1 1.0 HB2 B:PHE390 3.5 16.9 1.0 HB3 B:SER392 3.5 15.3 1.0 H B:SER392 3.6 12.7 1.0 CZ A:ARG349 3.6 22.6 1.0 N B:SER392 3.6 10.6 1.0 CA B:MET391 3.6 10.1 1.0 C B:MET391 3.6 9.7 1.0 HB3 B:MET378 3.7 16.1 1.0 N B:MET391 3.7 9.8 1.0 O B:MET378 3.7 10.1 1.0 CB B:PHE390 3.8 14.1 1.0 C B:PHE390 3.8 10.6 1.0 CB B:SER392 3.8 12.7 1.0 HD13 A:ILE51 3.9 19.0 1.0 CB B:MET378 3.9 13.4 1.0 O B:PHE390 3.9 12.1 1.0 HH22 A:ARG349 3.9 29.3 1.0 HE3 B:MET378 3.9 18.8 1.0 HD12 A:ILE51 4.0 19.0 1.0 C B:MET378 4.0 12.3 1.0 H B:MET391 4.0 11.8 1.0 HD3 A:ARG349 4.1 22.6 1.0 HA B:ILE379 4.1 14.1 1.0 H B:ILE380 4.2 16.2 1.0 CG1 B:ILE380 4.2 17.8 1.0 HD13 A:LEU340 4.2 19.8 1.0 CD A:ARG349 4.2 18.8 1.0 CD1 A:ILE51 4.2 15.8 1.0 HD22 A:LEU340 4.2 22.7 1.0 HD11 A:ILE51 4.2 19.0 1.0 O B:MET391 4.3 10.3 1.0 CA B:SER392 4.3 10.6 1.0 HG13 B:ILE380 4.4 21.3 1.0 CA B:PHE390 4.5 12.3 1.0 N B:ILE379 4.5 11.6 1.0 N B:ILE380 4.6 13.5 1.0 CA B:MET378 4.6 10.6 1.0 CA B:ILE379 4.7 11.7 1.0 HB2 B:SER392 4.7 15.3 1.0 HG2 A:ARG349 4.7 18.8 1.0 HD11 B:ILE380 4.7 23.2 1.0 CE B:MET378 4.9 15.6 1.0 HD2 A:ARG349 4.9 22.6 1.0 HB B:ILE380 4.9 18.6 1.0 NH1 A:ARG349 4.9 28.7 1.0 C B:ILE379 4.9 14.5 1.0 CD1 B:ILE380 4.9 19.4 1.0 HD13 B:ILE380 4.9 23.2 1.0 HA B:SER392 5.0 12.7 1.0 H B:MET378 5.0 10.8 1.0 CG B:PHE390 5.0 15.1 1.0 HD11 A:LEU340 5.0 19.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy


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 ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:21.6 occ:1.00 HZ1 A:LYS356 2.2 26.6 1.0 H A:LYS174 2.3 23.5 1.0 H A:ASP175 2.8 25.0 1.0 O A:HOH785 3.0 40.6 1.0 HG11 A:VAL335 3.1 17.9 1.0 HA A:ILE173 3.1 18.4 1.0 NZ A:LYS356 3.1 22.2 1.0 N A:LYS174 3.1 19.6 1.0 HB2 A:LYS174 3.3 24.8 1.0 HZ2 A:LYS356 3.4 26.6 1.0 HG2 A:LYS174 3.4 41.6 1.0 HZ3 A:LYS356 3.6 26.6 1.0 N A:ASP175 3.6 20.8 1.0 HG23 A:ILE173 3.6 26.3 1.0 HG21 A:VAL335 3.7 16.4 1.0 HE3 A:LYS356 3.7 30.4 1.0 O A:ASP175 3.7 20.1 1.0 CB A:LYS174 3.8 20.6 1.0 CE A:LYS356 3.8 25.3 1.0 CA A:ILE173 3.9 15.3 1.0 CA A:LYS174 3.9 18.7 1.0 HE2 A:LYS356 3.9 30.4 1.0 C A:ILE173 4.0 18.3 1.0 CG A:LYS174 4.0 34.6 1.0 CG1 A:VAL335 4.0 14.9 1.0 O A:LEU172 4.1 18.4 1.0 HD13 A:ILE173 4.2 26.0 1.0 OE1 A:GLN333 4.2 25.1 1.0 HG3 A:LYS174 4.3 41.6 1.0 C A:LYS174 4.3 22.8 1.0 CG2 A:ILE173 4.4 21.9 1.0 HE22 A:GLN333 4.4 48.9 1.0 HG22 A:ILE173 4.4 26.3 1.0 HG13 A:VAL335 4.4 17.9 1.0 HB2 A:ASP175 4.4 39.7 1.0 CG2 A:VAL335 4.5 13.7 1.0 HG12 A:VAL335 4.6 17.9 1.0 C A:ASP175 4.6 24.0 1.0 CA A:ASP175 4.6 26.0 1.0 HB A:VAL335 4.7 15.1 1.0 CB A:VAL335 4.7 12.6 1.0 HB3 A:LYS174 4.7 24.8 1.0 CB A:ILE173 4.8 15.9 1.0 HA A:LYS174 4.8 22.4 1.0 HD12 A:ILE173 4.8 26.0 1.0 CD A:GLN333 4.8 39.1 1.0 NE2 A:GLN333 4.9 40.7 1.0 N A:ILE173 4.9 17.7 1.0 CD1 A:ILE173 4.9 21.6 1.0 C A:LEU172 4.9 18.4 1.0 HG22 A:VAL335 4.9 16.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of ALPHA1-Antichymotrypsin Variant Newbg-III-Allo: An Allosterically Controlled New Binding Globulin with An Unprecedentedly High Ligand Release Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:15.8 occ:1.00 HZ3 A:LYS260 2.5 23.7 1.0 HD3 A:LYS260 3.2 18.9 1.0 NZ A:LYS260 3.2 19.7 1.0 HE2 A:LYS260 3.3 18.2 1.0 HZ1 A:LYS260 3.6 23.7 1.0 HG A:SER237 3.6 19.1 1.0 CE A:LYS260 3.6 15.2 1.0 OG A:SER237 3.6 15.9 1.0 O A:HOH616 3.7 19.2 1.0 CD A:LYS260 3.9 15.8 1.0 HZ2 A:LYS260 3.9 23.7 1.0 HG3 A:LYS260 4.3 16.4 1.0 H22 A:EDO407 4.4 36.4 1.0 HE3 A:LYS260 4.5 18.2 1.0 O A:HOH605 4.6 22.6 1.0 HD2 A:LYS260 4.6 18.9 1.0 HB3 A:SER237 4.6 18.3 1.0 CG A:LYS260 4.7 13.6 1.0 CB A:SER237 4.7 15.2 1.0 CA A:CA405 4.7 15.8 1.0 HB2 A:SER237 4.9 18.3 1.0

B.R.Gardill, K.Schmidt, Y.A.Muller. Newbg: A Surrogate Corticosteroid-Binding Globulin with An Unprecedentedly High Ligand Release Efficacy. J.Struct.Biol. V. 207 169 2019.
ISSN: ESSN 1095-8657
PubMed: 31103428
DOI: 10.1016/J.JSB.2019.05.006