Calcium in PDB 6ap9: Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101

All present enzymatic activity of Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101:
2.5.1.18;

The structure of Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101, PDB code: 6ap9 was solved by V.Kumari, X.Ji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.32 / 1.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	78.148, 90.052, 68.872, 90.00, 98.67, 90.00
R / Rfree (%)	14.6 / 18.1

The binding sites of Calcium atom in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101 (pdb code 6ap9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101, PDB code: 6ap9:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101


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 HGSTP1-1 with S-Nitrosation of CYS101 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:15.8 occ:0.27 O A:HOH487 2.1 18.1 1.0 O A:HOH494 2.3 43.4 1.0 O A:GLY77 2.5 11.1 1.0 NE2 A:GLN147 2.6 12.2 0.6 OE1 A:GLN147 2.6 16.7 0.4 O A:HOH709 2.7 28.6 0.6 CD A:GLN147 3.0 21.6 0.6 O A:HOH709 3.1 18.2 0.5 O A:HOH614 3.3 33.0 1.0 OE1 A:GLN147 3.5 32.3 0.6 C A:GLY77 3.7 10.8 1.0 CD A:GLN147 3.8 28.4 0.4 CG A:GLN147 3.8 15.5 0.6 CB A:GLN147 4.0 15.0 0.6 CB A:GLN147 4.0 15.1 0.4 CG A:GLN147 4.4 15.7 0.4 CA A:GLY77 4.6 10.5 1.0 O A:ILE148 4.6 10.4 1.0 O A:HOH652 4.6 21.4 0.4 O A:HOH554 4.6 14.2 1.0 N A:LEU78 4.7 9.3 1.0 CD2 A:LEU78 4.8 9.1 1.0 CA A:LEU78 4.8 9.1 1.0 O A:HOH532 4.8 17.0 1.0 NE2 A:GLN147 4.9 26.6 0.4

Calcium binding site 2 out of 5 in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101


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 HGSTP1-1 with S-Nitrosation of CYS101 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca306 b:14.9 occ:0.50 O A:HOH648 2.2 24.7 0.3 O A:HOH619 2.3 25.1 1.0 OD1 A:ASP57 2.3 9.9 1.0 O A:HOH631 2.4 30.2 1.0 O A:HOH575 2.4 18.9 1.0 O A:HOH534 2.8 20.1 1.0 CG A:ASP57 3.1 12.2 1.0 OD2 A:ASP57 3.3 12.2 1.0 O A:HOH565 4.0 15.1 0.4 O A:HOH644 4.3 24.7 0.5 O A:HOH426 4.3 20.7 1.0 O A:ASP57 4.4 9.2 1.0 C A:ASP57 4.4 8.8 1.0 CB A:ASP57 4.5 10.4 1.0 N A:GLY58 4.8 9.6 1.0 O B:HOH547 4.8 16.2 0.9 O A:HOH696 4.8 20.1 1.0 CA A:ASP57 4.9 8.5 1.0

Calcium binding site 3 out of 5 in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101


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 HGSTP1-1 with S-Nitrosation of CYS101 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca305 b:11.6 occ:1.00 O B:HOH652 2.3 16.8 1.0 O B:GLY77 2.3 10.6 1.0 OE1 B:GLN147 2.3 14.4 1.0 O B:HOH579 2.4 10.8 1.0 O B:HOH568 2.4 17.7 1.0 O B:HOH548 2.5 13.8 1.0 O B:HOH525 2.5 13.9 1.0 C B:GLY77 3.5 9.9 1.0 CD B:GLN147 3.6 18.6 1.0 CB B:GLN147 4.2 11.5 1.0 O B:HOH638 4.3 39.2 1.0 CA B:GLY77 4.3 8.8 1.0 O B:HOH600 4.4 15.9 1.0 O B:HOH708 4.4 36.9 1.0 CG B:GLN147 4.5 14.3 1.0 CD2 B:LEU78 4.5 9.5 1.0 O B:HOH727 4.5 38.9 1.0 NE2 B:GLN147 4.5 20.7 1.0 O B:HOH546 4.5 12.0 1.0 N B:LEU78 4.6 8.5 1.0 O B:HOH436 4.6 11.3 1.0 O B:HOH685 4.6 21.2 0.5 O B:HOH508 4.7 17.2 1.0 O B:HOH663 4.7 20.6 1.0 O B:ILE148 4.8 8.9 1.0 O B:LEU76 4.8 13.2 1.0 CA B:LEU78 4.8 9.1 1.0 O B:HOH685 4.9 26.9 0.5

Calcium binding site 4 out of 5 in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca306 b:17.6 occ:0.53 O B:HOH563 2.2 28.1 1.0 NZ B:LYS29 2.3 24.5 1.0 O B:HOH621 2.3 26.9 1.0 O B:GLU30 2.4 21.7 1.0 O B:HOH408 2.6 39.6 1.0 CE B:LYS29 2.8 32.6 1.0 C B:GLU30 3.6 18.8 1.0 CD B:LYS29 3.8 49.8 1.0 CA B:GLU31 4.5 16.1 1.0 OE1 B:GLU31 4.5 39.5 1.0 N B:GLU31 4.5 15.2 1.0 CA B:GLU30 4.6 14.6 1.0 N B:GLU30 4.7 16.1 1.0 CD B:GLU31 4.7 35.7 1.0 CB B:GLU30 4.8 13.0 1.0 CG B:LYS29 4.9 32.9 1.0 N B:VAL32 5.0 23.0 1.0 OE2 B:GLU31 5.0 52.8 1.0

Calcium binding site 5 out of 5 in the Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of HGSTP1-1 with S-Nitrosation of CYS101 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca307 b:16.3 occ:0.50 O B:HOH763 2.4 26.0 1.0 O B:HOH488 2.4 28.1 1.0 O B:HOH689 2.4 29.0 1.0 O B:HOH714 2.6 33.2 1.0 O B:HOH481 4.2 19.3 1.0 O B:HOH704 4.3 30.0 1.0 O B:HOH626 4.5 26.7 1.0 OD1 B:ASP171 4.5 18.4 1.0 O B:HOH437 4.5 32.0 1.0 O B:HOH480 4.6 24.1 1.0

V.Kumari, M.A.Dyba, X.Ji. Cysteine S-Nitrosylation of HGSTP1-1 By Nitric Oxide (No)-Releasing Prodrugs To Be Published.