Calcium in PDB 6k91: Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine

The structure of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine, PDB code: 6k91 was solved by S.Are, S.Gatreddi, I.A.Qureshi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.12 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.700, 71.690, 77.140, 90.00, 99.28, 90.00
R / Rfree (%)	17.4 / 21.8

The structure of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine (pdb code 6k91). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine, PDB code: 6k91:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:20.6 occ:1.00 O1A A:ADP601 2.2 13.3 1.0 O A:HOH775 2.2 22.0 1.0 O A:HOH783 2.3 14.7 1.0 O1B A:ADP601 2.4 13.7 1.0 OD2 A:ASP124 2.5 13.7 1.0 O4 A:PO4607 2.7 38.6 1.0 OD1 A:ASP124 2.8 16.4 1.0 CG A:ASP124 2.9 16.2 1.0 PB A:ADP601 3.4 14.2 1.0 PA A:ADP601 3.5 13.4 1.0 O A:HOH726 3.6 29.2 1.0 CA A:CA604 3.6 38.5 1.0 O3A A:ADP601 3.7 13.4 1.0 O2B A:ADP601 3.8 14.2 1.0 O A:HOH703 3.9 21.7 1.0 P A:PO4607 4.0 44.5 1.0 O A:HOH704 4.1 18.7 1.0 ND2 A:ASN151 4.3 11.7 1.0 CB A:ASP124 4.4 17.9 1.0 O2A A:ADP601 4.4 13.3 1.0 O3 A:PO4607 4.4 51.3 1.0 O A:HOH753 4.4 28.0 1.0 O2 A:PO4607 4.4 50.4 1.0 O5' A:ADP601 4.6 14.0 1.0 CB A:ASN151 4.6 11.1 1.0 OD1 A:ASP125 4.7 34.7 1.0 OG1 A:THR229 4.8 13.2 1.0 O3B A:ADP601 4.8 11.5 1.0 O A:HOH768 4.8 9.5 1.0 CG A:ASN151 4.9 11.3 1.0

Calcium binding site 2 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:38.5 occ:1.00 O A:HOH775 2.4 22.0 1.0 O A:HOH796 2.4 38.0 1.0 OD2 A:ASP124 2.4 13.7 1.0 O A:TYR226 2.4 22.2 1.0 O A:HOH703 2.5 21.7 1.0 O A:HOH726 2.5 29.2 1.0 O A:HOH807 2.6 25.5 1.0 CA A:CA603 3.6 20.6 1.0 C A:TYR226 3.6 21.9 1.0 CG A:ASP124 3.6 16.2 1.0 O A:HOH753 4.0 28.0 1.0 CA A:THR227 4.1 21.5 1.0 OD2 A:ASP125 4.2 34.4 1.0 N A:THR227 4.3 21.1 1.0 CB A:ASP124 4.4 17.9 1.0 CB A:THR227 4.4 24.7 1.0 O4 A:PO4607 4.4 38.6 1.0 O1B A:ADP601 4.4 13.7 1.0 O2B A:ADP601 4.4 14.2 1.0 N A:TYR226 4.5 22.3 1.0 OD1 A:ASP124 4.5 16.4 1.0 OG1 A:THR229 4.7 13.2 1.0 CA A:TYR226 4.7 23.3 1.0 CG A:ASP125 5.0 34.4 1.0

Calcium binding site 3 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca605 b:25.2 occ:1.00 O3B A:ADP601 2.1 11.5 1.0 O A:HOH705 2.2 14.8 1.0 O A:HOH709 2.3 9.0 1.0 O A:HOH715 2.3 9.0 1.0 PB A:ADP601 3.3 14.2 1.0 O A:HOH729 3.6 15.2 1.0 O2B A:ADP601 3.8 14.2 1.0 O1B A:ADP601 3.9 13.7 1.0 NZ A:LYS187 3.9 11.1 1.0 ND2 A:ASN151 4.2 11.7 1.0 CG2 A:VAL121 4.3 10.5 1.0 OE2 A:GLU154 4.3 10.1 1.0 CA A:GLY230 4.3 11.0 1.0 OD2 A:ASP119 4.3 11.4 1.0 OE1 A:GLU154 4.4 10.8 1.0 OH A:TYR129 4.4 42.9 1.0 OD1 A:ASP119 4.4 11.3 1.0 C5A A:UEG602 4.5 22.9 1.0 O3A A:ADP601 4.6 13.4 1.0 OP4 A:UEG602 4.7 27.9 1.0 O A:HOH703 4.7 21.7 1.0 OD1 A:ASP231 4.7 11.8 1.0 CD A:GLU154 4.7 11.4 1.0 CG1 A:VAL121 4.8 10.4 1.0 N A:GLY230 4.8 11.1 1.0 CG A:ASP119 4.8 11.6 1.0 C A:GLY230 4.9 10.8 1.0 CB A:VAL121 5.0 10.7 1.0 CG A:ASN151 5.0 11.3 1.0

Calcium binding site 4 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca606 b:53.0 occ:1.00 O A:HOH710 2.2 18.6 1.0 O A:HOH762 2.3 32.2 1.0 O A:HOH784 2.4 26.2 1.0 O A:GLY180 2.6 19.6 1.0 O A:THR143 2.7 16.1 1.0 C A:GLY180 3.5 18.2 1.0 C A:THR143 3.8 16.1 1.0 CA A:GLY180 3.9 19.6 1.0 O A:ALA145 4.5 12.4 1.0 CA A:HIS144 4.6 12.6 1.0 N A:HIS144 4.6 13.7 1.0 N A:THR181 4.7 17.5 1.0 CA A:THR143 4.7 18.3 1.0 CD A:PRO182 4.8 17.9 1.0 O A:HOH743 4.8 18.1 1.0 C A:HIS144 4.9 11.9 1.0

Calcium binding site 5 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca903 b:21.4 occ:1.00 O3B B:ADP901 2.3 11.9 1.0 O B:HOH1068 2.3 18.0 1.0 O B:HOH1079 2.5 20.2 1.0 O2A B:ADP901 2.5 14.7 1.0 OD1 B:ASP124 2.5 16.9 1.0 OD2 B:ASP124 2.5 20.9 1.0 CG B:ASP124 2.8 20.3 1.0 O1 B:PO4908 2.9 39.6 1.0 PB B:ADP901 3.4 14.1 1.0 PA B:ADP901 3.6 14.2 1.0 O2B B:ADP901 3.7 12.4 1.0 CA B:CA904 3.7 30.8 1.0 O3A B:ADP901 3.7 13.3 1.0 O B:HOH1056 3.8 33.7 1.0 P B:PO4908 4.1 42.7 1.0 O B:HOH1059 4.3 19.3 1.0 O B:HOH1035 4.3 21.0 1.0 CB B:ASP124 4.3 23.5 1.0 O2 B:PO4908 4.3 45.7 1.0 O B:HOH1041 4.3 20.5 1.0 ND2 B:ASN151 4.5 10.5 1.0 OD1 B:ASP125 4.6 41.4 1.0 O1A B:ADP901 4.6 16.4 1.0 O3 B:PO4908 4.6 45.1 1.0 OG1 B:THR229 4.7 11.4 1.0 O1B B:ADP901 4.7 11.8 1.0 CB B:ASN151 4.7 12.1 1.0 O5' B:ADP901 4.8 15.4 1.0 O B:HOH1007 4.8 15.4 1.0 CG B:ASN151 5.0 12.0 1.0

Calcium binding site 6 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca904 b:30.8 occ:1.00 O B:HOH1079 2.3 20.2 1.0 OD2 B:ASP124 2.4 20.9 1.0 O B:TYR226 2.5 26.2 1.0 O B:HOH1035 2.5 21.0 1.0 O B:HOH1089 2.6 25.7 1.0 O B:HOH1056 2.6 33.7 1.0 O B:HOH1087 2.7 33.0 1.0 CG B:ASP124 3.6 20.3 1.0 CA B:CA903 3.7 21.4 1.0 C B:TYR226 3.7 29.2 1.0 OD2 B:ASP125 4.0 45.5 1.0 O B:HOH1041 4.1 20.5 1.0 CB B:ASP124 4.4 23.5 1.0 O2B B:ADP901 4.4 12.4 1.0 OD1 B:ASP124 4.4 16.9 1.0 N B:TYR226 4.5 30.2 1.0 N B:THR227 4.5 26.2 1.0 CA B:THR227 4.5 24.4 1.0 O3B B:ADP901 4.6 11.9 1.0 OG1 B:THR229 4.6 11.4 1.0 CG B:ASP125 4.7 43.3 1.0 CA B:TYR226 4.7 28.2 1.0 OD1 B:ASP125 4.8 41.4 1.0 O1 B:PO4908 4.9 39.6 1.0

Calcium binding site 7 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca905 b:20.1 occ:1.00 O1B B:ADP901 2.2 11.8 1.0 O B:HOH1005 2.2 11.4 1.0 O B:HOH1017 2.3 10.8 1.0 O B:HOH1015 2.3 10.8 1.0 O B:HOH1052 3.1 23.4 1.0 PB B:ADP901 3.4 14.1 1.0 O3B B:ADP901 4.0 11.9 1.0 O2B B:ADP901 4.0 12.4 1.0 NZ B:LYS187 4.0 13.4 1.0 ND2 B:ASN151 4.2 10.5 1.0 OE2 B:GLU154 4.2 11.6 1.0 CA B:GLY230 4.4 10.6 1.0 OD1 B:ASP119 4.4 12.8 1.0 OD2 B:ASP119 4.4 14.1 1.0 CG2 B:VAL121 4.4 12.5 1.0 C5A B:UEG902 4.5 28.8 1.0 OE1 B:GLU154 4.5 11.9 1.0 OD1 B:ASP231 4.5 12.1 1.0 CG1 B:VAL121 4.6 12.6 1.0 O3A B:ADP901 4.6 13.3 1.0 CD B:GLU154 4.8 13.2 1.0 CG B:ASP119 4.8 13.5 1.0 OP4 B:UEG902 4.8 29.5 1.0 N B:GLY230 4.9 10.7 1.0 O B:HOH1035 4.9 21.0 1.0 CG B:ASN151 5.0 12.0 1.0 CB B:VAL121 5.0 12.8 1.0 C B:GLY230 5.0 10.2 1.0

Calcium binding site 8 out of 8 in the Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Pyridoxal Kinase From Leishmania Donovani in Complex with Adp and Pyridoxine within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca906 b:37.1 occ:1.00 O B:HOH1010 2.5 27.4 1.0 O B:LYS108 4.3 26.9 1.0

S.Are, S.Gatreddi, P.Jakkula, I.A.Qureshi. Structural Attributes and Substrate Specificity of Pyridoxal Kinase From Leishmania Donovani. Int.J.Biol.Macromol. V. 152 812 2020.
ISSN: ISSN 0141-8130
PubMed: 32105687
DOI: 10.1016/J.IJBIOMAC.2020.02.257