Calcium 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:

Chlorine

(Cl)

3 atoms

The binding sites of Calcium 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 Calcium atom.
In total 3 binding sites of Calcium 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 Calcium binding site number: 1; 2; 3;

Calcium 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 Calcium with other atoms in the Ca 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:Ca404 b:19.5 occ:1.00 O2 A:EDO407 2.3 23.1 1.0 O A:ASP259 2.3 14.0 1.0 O A:HOH562 2.3 30.8 1.0 O A:HOH512 2.4 25.1 1.0 O1 A:EDO407 2.5 28.0 1.0 OE1 A:GLU263 2.6 15.6 1.0 OE2 A:GLU263 2.6 20.3 1.0 HO2 A:EDO407 2.9 27.7 1.0 CD A:GLU263 2.9 17.4 1.0 HO1 A:EDO407 3.2 33.6 1.0 C2 A:EDO407 3.4 30.3 1.0 C1 A:EDO407 3.4 31.8 1.0 C A:ASP259 3.6 12.7 1.0 HA A:LYS260 3.6 12.8 1.0 HB3 A:ASP259 3.6 21.5 1.0 H12 A:EDO407 3.8 38.1 1.0 HD2 A:LYS260 4.0 18.9 1.0 H22 A:EDO407 4.1 36.4 1.0 H21 A:EDO407 4.1 36.4 1.0 HB2 A:GLU262 4.1 21.5 1.0 OE1 A:GLU262 4.3 37.5 1.0 H11 A:EDO407 4.4 38.1 1.0 CG A:GLU263 4.4 17.0 1.0 CB A:ASP259 4.4 17.9 1.0 CA A:LYS260 4.4 10.6 1.0 N A:LYS260 4.4 11.8 1.0 CA A:ASP259 4.5 14.4 1.0 HA A:ASP259 4.6 17.3 1.0 H A:GLU263 4.6 15.5 1.0 HG2 A:GLU263 4.6 20.4 1.0 O A:HOH510 4.7 37.3 1.0 H A:GLU262 4.7 14.7 1.0 HB2 A:ASP259 4.8 21.5 1.0 HG3 A:GLU263 4.9 20.4 1.0 CD A:LYS260 4.9 15.8 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca405 b:15.8 occ:1.00 OD2 A:ASP257 2.4 15.0 1.0 O A:HOH616 2.4 19.2 1.0 O A:HOH806 2.5 23.9 1.0 CG A:ASP257 3.5 15.6 1.0 HH22 A:ARG232 3.6 20.0 1.0 HB3 A:ASP257 3.7 15.2 1.0 HG A:SER237 3.8 19.1 1.0 HB2 A:ASP257 4.0 15.2 1.0 CB A:ASP257 4.0 12.6 1.0 HB3 A:SER237 4.0 18.3 1.0 HH21 A:ARG232 4.2 20.0 1.0 NH2 A:ARG232 4.2 16.6 1.0 O A:HOH604 4.3 22.5 1.0 OG A:SER237 4.4 15.9 1.0 OD1 A:ASP257 4.5 15.7 1.0 O A:HOH834 4.5 42.3 1.0 CB A:SER237 4.6 15.2 1.0 HA A:SER237 4.7 15.0 1.0 O A:HOH692 4.7 29.3 1.0 CL A:CL403 4.7 15.8 1.0 HG3 A:LYS260 4.9 16.4 1.0

Calcium 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 Calcium with other atoms in the Ca 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:Ca406 b:59.2 occ:1.00 O A:HOH885 2.3 42.1 1.0 O A:GLU86 2.4 34.2 1.0 O A:HOH795 2.4 50.9 1.0 O A:HOH580 2.4 44.7 1.0 O A:HOH833 2.4 52.8 1.0 O A:HOH719 2.4 54.1 1.0 O A:HOH623 2.4 46.5 1.0 C A:GLU86 3.4 35.4 1.0 HA A:GLU86 3.7 44.0 1.0 HA A:THR87 4.0 35.0 1.0 CA A:GLU86 4.1 36.6 1.0 HB3 A:GLU86 4.2 47.4 1.0 OE1 A:GLU91 4.2 32.6 1.0 N A:THR87 4.4 23.5 1.0 OE1 A:GLU86 4.5 65.7 1.0 OE2 A:GLU91 4.5 40.5 1.0 O A:HOH668 4.6 43.6 1.0 CA A:THR87 4.7 29.1 1.0 CB A:GLU86 4.7 39.5 1.0 CD A:GLU91 4.8 38.3 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