Calcium in PDB 6tjl: Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione

The structure of Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione, PDB code: 6tjl was solved by C.G.Feiler, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.25 / 1.87
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.389, 47.832, 67.928, 90.00, 91.80, 90.00
R / Rfree (%)	20.5 / 26.8

The binding sites of Calcium atom in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione (pdb code 6tjl). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione, PDB code: 6tjl:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:49.3 occ:1.00 OE1 A:GLU52 2.1 53.9 0.5 O A:HOH401 2.3 36.8 1.0 OD1 A:ASP163 2.4 44.7 1.0 OD2 A:ASP163 2.5 51.5 1.0 CD A:GLU52 2.8 56.5 0.5 CG A:ASP163 2.8 56.3 1.0 OE2 A:GLU52 3.0 51.2 0.5 HG3 A:GLU52 3.1 86.1 0.5 HB3 A:GLU52 3.8 98.8 0.5 HB3 A:GLU52 3.9 0.2 0.5 CG A:GLU52 4.0 71.6 0.5 CG A:GLU52 4.1 68.1 0.5 HD22 B:ASN39 4.1 0.7 1.0 OE2 B:GLU42 4.1 39.5 1.0 CB A:ASP163 4.3 59.6 1.0 HG3 A:GLU52 4.4 81.8 0.5 CB A:GLU52 4.4 82.3 0.5 CB A:GLU52 4.4 83.4 0.5 ND2 B:ASN39 4.5 0.6 1.0 HG2 A:GLU52 4.5 86.1 0.5 HB3 A:ASP163 4.6 71.7 1.0 HD21 B:ASN39 4.6 0.7 1.0 OE1 B:GLU42 4.6 69.3 1.0 HA A:GLU52 4.7 92.6 1.0 O A:GLU52 4.7 35.1 1.0 CD B:GLU42 4.7 53.9 1.0 HB2 A:ASP163 4.7 71.7 1.0 HG2 A:GLU52 4.8 81.8 0.5 OE1 A:GLU52 4.8 54.6 0.5 O A:HOH437 4.9 37.2 1.0 CD A:GLU52 5.0 54.1 0.5

Calcium binding site 2 out of 4 in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:31.6 occ:1.00 O A:ASN165 2.2 29.2 1.0 OD1 A:ASN159 2.3 33.7 1.0 OD1 A:ASN165 2.3 65.7 1.0 O A:ASN159 2.4 37.2 1.0 O A:GLN162 2.4 31.8 1.0 OD2 A:ASP53 2.5 24.9 1.0 OD1 A:ASP53 2.6 29.8 1.0 CG A:ASP53 2.9 29.1 1.0 C A:ASN165 3.2 25.9 1.0 CG A:ASN159 3.3 34.3 1.0 H A:ASN165 3.3 38.3 1.0 C A:ASN159 3.4 37.0 1.0 CG A:ASN165 3.4 57.0 1.0 H A:GLN162 3.5 40.5 1.0 HA A:PHE166 3.5 33.4 1.0 C A:GLN162 3.6 43.9 1.0 HA A:LEU160 3.6 53.7 1.0 HD21 A:ASN159 3.9 52.7 0.9 HB2 A:GLN162 4.0 95.4 1.0 N A:ASN165 4.0 31.8 1.0 CA A:ASN165 4.0 43.2 1.0 N A:PHE166 4.0 32.0 1.0 ND2 A:ASN159 4.0 43.8 1.0 HA A:ASN159 4.1 57.5 1.0 N A:GLN162 4.1 33.6 1.0 CA A:ASN159 4.2 47.8 1.0 N A:LEU160 4.2 41.9 1.0 CA A:PHE166 4.2 27.7 1.0 CB A:ASN165 4.2 50.3 1.0 CA A:LEU160 4.3 44.7 1.0 CA A:GLN162 4.3 39.7 1.0 CB A:ASN159 4.3 36.1 1.0 HD23 A:LEU160 4.4 65.8 1.0 CB A:ASP53 4.4 34.9 1.0 ND2 A:ASN165 4.4 64.8 1.0 HD21 A:ASN165 4.5 77.9 1.0 HA A:ASP163 4.5 53.1 1.0 HB2 A:ASN165 4.5 60.5 1.0 O A:HOH437 4.6 37.2 1.0 CB A:GLN162 4.6 79.4 1.0 C A:LEU160 4.7 39.8 1.0 N A:ASP163 4.7 32.2 1.0 H A:PHE166 4.7 38.5 1.0 HB2 A:ASP53 4.7 42.0 1.0 O A:HOH427 4.8 24.8 1.0 CD1 A:PHE166 4.8 24.3 1.0 HB3 A:ASN159 4.8 42.9 1.0 HD22 A:ASN159 4.8 52.7 0.9 HB3 A:ASP53 4.8 42.0 1.0 HD1 A:PHE166 4.8 28.6 1.0 C A:ASP163 4.9 38.6 1.0 HA A:ASN165 4.9 52.0 1.0 CA A:ASP163 4.9 44.2 1.0 HA A:ASP53 4.9 40.1 1.0 CG A:PHE166 5.0 25.0 1.0 H A:LEU160 5.0 50.3 1.0

Calcium binding site 3 out of 4 in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:56.2 occ:1.00 OE2 B:GLU52 2.4 0.9 1.0 OD2 B:ASP163 2.5 95.9 1.0 OD1 B:ASP163 2.6 39.3 1.0 O A:HOH403 2.8 97.5 1.0 CG B:ASP163 2.8 60.4 1.0 CD B:GLU52 3.3 1.0 1.0 OE1 B:GLU52 3.5 0.4 1.0 HD22 A:ASN39 3.8 57.9 1.0 OE2 A:GLU42 4.1 64.9 1.0 O B:HOH433 4.2 51.2 1.0 CB B:ASP163 4.3 49.0 1.0 ND2 A:ASN39 4.3 48.2 1.0 HB3 B:ASP163 4.5 58.9 1.0 HB3 B:GLU52 4.6 58.9 1.0 HD21 A:ASN39 4.6 57.9 1.0 HB2 B:ASP163 4.6 58.9 1.0 CG B:GLU52 4.6 40.8 1.0 OE1 A:GLU42 4.7 48.9 1.0 CD A:GLU42 4.8 83.1 1.0 HG3 B:GLU52 4.9 49.0 1.0 O B:GLU52 4.9 58.8 1.0

Calcium binding site 4 out of 4 in the Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:34.9 occ:1.00 OD1 B:ASN159 2.3 38.0 0.9 OD2 B:ASP53 2.4 32.1 1.0 OD1 B:ASN165 2.4 37.6 1.0 O B:ASN165 2.5 32.7 1.0 OD1 B:ASP53 2.5 34.8 1.0 O B:ASN159 2.5 39.7 1.0 O B:GLN162 2.5 47.9 1.0 CG B:ASP53 2.7 49.7 1.0 CG B:ASN159 3.3 38.7 0.9 C B:ASN165 3.3 29.6 1.0 C B:ASN159 3.4 41.1 1.0 HA B:PHE166 3.5 32.1 1.0 H B:GLN162 3.5 50.3 1.0 CG B:ASN165 3.5 49.5 1.0 HA B:LEU160 3.5 55.3 1.0 HB3 B:ASN159 3.5 47.7 0.1 H B:ASN165 3.5 36.9 1.0 C B:GLN162 3.7 48.4 1.0 HB2 B:GLN162 3.9 73.4 1.0 HD21 B:ASN159 4.0 50.0 0.9 ND2 B:ASN159 4.1 41.6 0.9 HD23 B:LEU160 4.1 49.1 1.0 HA B:ASN159 4.1 48.7 0.9 HA B:ASN159 4.1 48.9 0.1 N B:PHE166 4.1 28.9 1.0 CA B:ASN165 4.2 43.3 1.0 CA B:ASN159 4.2 41.0 0.9 CA B:ASN159 4.2 41.0 0.1 N B:LEU160 4.2 40.9 1.0 N B:GLN162 4.2 41.9 1.0 N B:ASN165 4.2 30.6 1.0 CA B:LEU160 4.2 46.0 1.0 CA B:PHE166 4.2 26.6 1.0 CB B:ASP53 4.2 69.3 1.0 CB B:ASN159 4.3 40.2 0.9 CB B:ASN159 4.3 40.2 0.1 CB B:ASN165 4.3 39.9 1.0 CA B:GLN162 4.4 48.2 1.0 HA B:ASP163 4.4 59.4 1.0 HD21 B:ASN165 4.5 83.9 1.0 ND2 B:ASN165 4.5 69.8 1.0 HB2 B:ASN165 4.5 48.0 1.0 HB2 B:ASP53 4.6 83.3 1.0 HB3 B:ASN159 4.6 47.7 0.9 O B:HOH428 4.6 31.8 1.0 HB3 B:ASP53 4.6 83.3 1.0 CB B:GLN162 4.6 61.1 1.0 C B:LEU160 4.6 40.8 1.0 N B:ASP163 4.7 36.0 1.0 CD1 B:PHE166 4.7 24.0 1.0 HD1 B:PHE166 4.8 28.3 1.0 H B:PHE166 4.8 34.8 1.0 HB2 B:ASN159 4.8 47.7 0.1 HD22 B:ASN159 4.8 50.0 0.9 HG23 B:VAL167 4.8 59.5 1.0 CA B:ASP163 4.9 49.4 1.0 CG B:PHE166 4.9 26.5 1.0 HA B:ASP53 4.9 93.9 1.0 H B:LEU160 5.0 48.5 1.0 C B:ASP163 5.0 46.9 1.0 O B:LEU160 5.0 50.8 1.0 CE1 B:PHE166 5.0 33.7 1.0

C.G.Feiler, W.Blankenfeldt. Mature Primitive Pytochelatin Synthase ALR0975 From Nostoc Species Bound to Glutathione To Be Published.