Magnesium in PDB 3mes: Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030

The structure of Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030, PDB code: 3mes was solved by W.Qiu, A.Wernimont, T.Hills, J.Lew, J.D.Artz, T.Xiao, A.Allali-Hassani, M.Vedadi, I.Kozieradzki, D.Cossar, C.Bountra, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, R.Hui, D.Ma, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 2.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	170.091, 67.957, 92.109, 90.00, 116.54, 90.00
R / Rfree (%)	24.5 / 29.1

The binding sites of Magnesium atom in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 (pdb code 3mes). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030, PDB code: 3mes:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg426 b:18.4 occ:1.00 O11 A:PT3428 1.6 25.7 1.0 O A:HOH545 1.9 20.0 1.0 O1B A:ADP425 1.9 22.4 1.0 O1A A:ADP425 2.0 21.6 1.0 O A:HOH440 2.1 24.2 1.0 O2 A:PT3428 2.3 25.2 1.0 C1 A:PT3428 2.5 25.8 1.0 C2 A:PT3428 2.9 25.7 1.0 PA A:ADP425 3.2 21.7 1.0 PB A:ADP425 3.2 22.4 1.0 O3A A:ADP425 3.4 22.1 1.0 OD1 A:ASP285 3.5 19.1 1.0 O1 A:PT3428 3.7 26.0 1.0 OD2 A:ASP285 3.7 19.3 1.0 O3B A:ADP425 3.8 22.0 1.0 O3 A:PT3428 3.9 25.9 1.0 CG A:ASP285 3.9 19.1 1.0 O2A A:ADP425 4.0 22.1 1.0 C3 A:PT3428 4.0 25.9 1.0 O5' A:ADP425 4.4 21.5 1.0 O2B A:ADP425 4.4 22.6 1.0 OE2 A:GLU287 4.5 21.5 1.0 CB A:LEU82 4.6 27.9 1.0 C5' A:ADP425 4.7 21.2 1.0 N A:LEU82 4.8 28.1 1.0 C4 A:PT3428 4.9 26.0 1.0 C41 A:PT3428 4.9 26.4 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg430 b:17.7 occ:1.00 OE2 A:GLU271 2.1 16.7 1.0 O A:GLU304 2.3 17.3 1.0 O A:TYR307 2.3 21.5 1.0 OE1 A:GLU271 2.4 16.9 1.0 CD A:GLU271 2.6 17.1 1.0 OE1 A:GLU304 2.8 15.1 1.0 C A:GLU304 3.2 17.2 1.0 CB A:GLU304 3.3 16.7 1.0 CA A:GLU304 3.5 16.9 1.0 C A:TYR307 3.5 21.5 1.0 CD A:GLU304 3.8 15.5 1.0 CE2 A:TYR309 4.0 22.6 1.0 CG A:GLN270 4.0 18.8 1.0 OG1 A:THR159 4.0 20.1 1.0 CG A:GLU271 4.1 17.3 1.0 CG A:GLU304 4.1 16.0 1.0 CG2 A:THR159 4.2 20.1 1.0 CA A:TYR307 4.3 21.1 1.0 N A:TYR307 4.3 20.7 1.0 N A:TYR305 4.4 17.7 1.0 O A:HOH487 4.5 30.0 1.0 CB A:TYR307 4.5 21.0 1.0 CD2 A:TYR309 4.5 23.1 1.0 CZ A:TYR309 4.5 22.5 1.0 CB A:GLN270 4.6 18.0 1.0 N A:ASP308 4.6 22.1 1.0 N A:GLU271 4.6 17.7 1.0 CB A:THR159 4.6 20.4 1.0 OH A:TYR309 4.6 22.2 1.0 CB A:GLU271 4.8 17.5 1.0 CA A:ASP308 4.8 22.6 1.0 OE2 A:GLU304 4.9 14.9 1.0 N A:GLU304 5.0 16.7 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg426 b:16.8 occ:1.00 O3B B:ADP425 1.8 25.8 1.0 O1A B:ADP425 1.9 24.5 1.0 O B:HOH488 2.2 30.1 1.0 C1 B:PT3428 2.2 32.7 1.0 O1 B:PT3428 2.2 32.4 1.0 O11 B:PT3428 2.4 32.1 1.0 PB B:ADP425 3.0 25.2 1.0 PA B:ADP425 3.0 24.7 1.0 C2 B:PT3428 3.1 33.0 1.0 O3A B:ADP425 3.2 24.9 1.0 O2 B:PT3428 3.8 33.4 1.0 OD1 B:ASP285 3.8 17.5 1.0 O2B B:ADP425 3.9 25.4 1.0 O B:HOH520 4.0 23.2 1.0 O5' B:ADP425 4.1 24.6 1.0 OD2 B:ASP285 4.1 17.8 1.0 O1B B:ADP425 4.2 25.8 1.0 O2A B:ADP425 4.2 25.1 1.0 CG B:ASP285 4.2 17.7 1.0 N B:LEU82 4.4 27.4 1.0 CB B:LEU82 4.4 27.2 1.0 C3 B:PT3428 4.4 33.2 1.0 OE2 B:GLU287 4.6 19.6 1.0 CA B:GLY81 4.8 27.9 1.0 C B:GLY81 5.0 27.7 1.0 N4 B:PT3428 5.0 32.7 1.0 C4 B:PT3428 5.0 33.0 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg429 b:18.0 occ:1.00 O B:TYR307 2.3 20.8 1.0 O B:GLU304 2.3 17.3 1.0 OE2 B:GLU271 2.4 19.0 1.0 OE1 B:GLU304 2.5 16.4 1.0 OE1 B:GLU271 2.7 18.9 1.0 CD B:GLU271 2.8 18.6 1.0 C B:GLU304 3.2 17.2 1.0 CB B:GLU304 3.2 16.9 1.0 CA B:GLU304 3.4 16.9 1.0 C B:TYR307 3.4 20.8 1.0 CD B:GLU304 3.5 16.8 1.0 CE2 B:TYR309 3.7 22.6 1.0 CG B:GLU304 3.9 16.7 1.0 CA B:TYR307 4.0 20.4 1.0 N B:TYR307 4.0 19.9 1.0 CG B:GLN270 4.0 17.7 1.0 CB B:TYR307 4.1 20.2 1.0 OG1 B:THR159 4.2 19.4 1.0 CZ B:TYR309 4.3 22.7 1.0 OH B:TYR309 4.3 22.7 1.0 CG2 B:THR159 4.3 19.6 1.0 CG B:GLU271 4.3 17.9 1.0 CD2 B:TYR309 4.4 22.7 1.0 N B:TYR305 4.4 17.5 1.0 N B:ASP308 4.5 21.4 1.0 OE2 B:GLU304 4.6 16.7 1.0 O B:HOH521 4.7 16.5 1.0 CB B:GLN270 4.7 17.4 1.0 N B:GLU271 4.7 17.4 1.0 N B:GLU304 4.8 16.7 1.0 CB B:THR159 4.8 19.8 1.0 CA B:ASP308 4.9 22.0 1.0

W.Qiu, A.Wernimont, T.Hills, J.Lew, J.D.Artz, T.Xiao, A.Allali-Hassani, M.Vedadi, I.Kozieradzki, D.Cossar, C.Bountra, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, R.Hui, D.Ma. Crystal Structure of Choline Kinase From Cryptosporidium Parvum Iowa II, CGD3_2030 To Be Published.