Magnesium in PDB 2o1o: Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.

The structure of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate., PDB code: 2o1o was solved by M.Chruszcz, J.D.Artz, A.Dong, J.Dunford, J.Lew, Y.Zhao, I.Kozieradski, K.L.Kavanaugh, U.Oppermann, M.Sundstrom, J.Weigelt, A.M.Edwards, C.H.Arrowsmith, A.Bochkarev, R.Hui, W.Minor, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.42
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	101.758, 101.758, 75.313, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / 21.3

The binding sites of Magnesium atom in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. (pdb code 2o1o). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate., PDB code: 2o1o:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:65.3 occ:1.00 O A:HOH514 1.8 33.4 1.0 O A:HOH513 2.0 32.0 1.0 O11 A:RIS400 2.0 47.2 1.0 OD1 A:ASN254 2.2 42.9 1.0 O16 A:RIS400 2.4 62.9 1.0 O A:HOH511 2.4 32.8 1.0 CG A:ASN254 3.1 41.7 1.0 ND2 A:ASN254 3.4 34.0 1.0 P9 A:RIS400 3.4 45.1 1.0 P14 A:RIS400 3.6 43.1 1.0 OD2 A:ASP258 3.8 90.7 1.0 C8 A:RIS400 3.8 43.7 1.0 OD2 A:ASP268 4.0 70.5 1.0 O A:ASN254 4.0 42.0 1.0 O13 A:RIS400 4.0 37.4 1.0 O12 A:RIS400 4.1 39.5 1.0 O A:HOH512 4.2 31.4 1.0 OD1 A:ASP255 4.2 44.5 1.0 O15 A:RIS400 4.3 40.3 1.0 C A:ASN254 4.4 39.9 1.0 CB A:ASN254 4.4 38.9 1.0 O10 A:RIS400 4.4 43.9 1.0 NE2 A:GLN251 4.5 53.0 1.0 CB A:ASP258 4.6 55.5 1.0 CG A:ASP258 4.6 64.5 1.0 MG A:MG503 4.7 56.9 1.0 O17 A:RIS400 4.7 42.9 1.0 N A:ASP255 4.9 38.4 1.0 CA A:ASN254 5.0 40.7 1.0 CA A:ASP255 5.0 47.8 1.0

Magnesium binding site 2 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:58.0 occ:1.00 OD2 A:ASP119 2.0 54.7 1.0 OD1 A:ASP115 2.1 59.7 1.0 O15 A:RIS400 2.7 40.3 1.0 CG A:ASP119 3.0 46.4 1.0 OD1 A:ASP119 3.2 65.4 1.0 CG A:ASP115 3.3 53.5 1.0 OD1 A:ASP187 3.5 71.4 1.0 MG A:MG503 3.5 56.9 1.0 NE2 A:GLN184 3.6 33.9 1.0 OD2 A:ASP115 3.8 55.5 1.0 P14 A:RIS400 3.8 43.1 1.0 OE1 A:GLN184 3.9 54.1 1.0 CG A:ASP187 4.0 49.8 1.0 O17 A:RIS400 4.1 42.9 1.0 CD A:GLN184 4.2 47.0 1.0 OD2 A:ASP187 4.3 35.7 1.0 CB A:ASP119 4.4 33.1 1.0 O A:ASP115 4.4 33.5 1.0 CB A:ASP115 4.4 39.7 1.0 NZ A:LYS273 4.5 33.4 1.0 C1 A:RIS400 4.5 41.1 1.0 O16 A:RIS400 4.7 62.9 1.0 CA A:ASP115 4.8 32.0 1.0 NZ A:LYS210 5.0 28.3 1.0 O A:HOH510 5.0 30.2 1.0 O A:HOH512 5.0 31.4 1.0 C A:ASP115 5.0 27.9 1.0 C2 A:RIS400 5.0 45.9 1.0

Magnesium binding site 3 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:56.9 occ:1.00 O15 A:RIS400 2.0 40.3 1.0 O12 A:RIS400 2.0 39.5 1.0 O A:HOH510 2.2 30.2 1.0 O A:HOH512 2.2 31.4 1.0 OD2 A:ASP115 2.3 55.5 1.0 OD2 A:ASP119 2.6 54.7 1.0 CG A:ASP115 3.1 53.5 1.0 P14 A:RIS400 3.1 43.1 1.0 OD1 A:ASP115 3.2 59.7 1.0 P9 A:RIS400 3.2 45.1 1.0 MG A:MG502 3.5 58.0 1.0 C8 A:RIS400 3.5 43.7 1.0 CG A:ASP119 3.6 46.4 1.0 O16 A:RIS400 3.7 62.9 1.0 O A:HOH513 3.8 32.0 1.0 CB A:ASP119 3.8 33.1 1.0 C7 A:RIS400 3.8 44.9 1.0 O11 A:RIS400 3.9 47.2 1.0 NH1 A:ARG124 4.1 42.5 1.0 O A:ASP115 4.2 33.5 1.0 O17 A:RIS400 4.4 42.9 1.0 O10 A:RIS400 4.5 43.9 1.0 CB A:ASP115 4.5 39.7 1.0 MG A:MG501 4.7 65.3 1.0 C A:ASP115 4.7 27.9 1.0 OD1 A:ASP119 4.7 65.4 1.0 OD1 A:ASP116 4.8 51.4 1.0 C2 A:RIS400 4.8 45.9 1.0 NH2 A:ARG271 4.8 88.9 1.0 O13 A:RIS400 4.9 37.4 1.0 C1 A:RIS400 5.0 41.1 1.0

Magnesium binding site 4 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg501 b:60.5 occ:1.00 O11 B:RIS400 1.9 56.6 1.0 OD1 B:ASN254 2.1 46.3 1.0 O16 B:RIS400 2.6 35.3 1.0 CG B:ASN254 3.3 44.9 1.0 P9 B:RIS400 3.4 50.0 1.0 O B:HOH519 3.6 33.2 1.0 O B:ASN254 3.7 51.5 1.0 O13 B:RIS400 3.7 54.5 1.0 P14 B:RIS400 3.8 33.9 1.0 C8 B:RIS400 3.8 41.5 1.0 ND2 B:ASN254 4.1 60.3 1.0 C B:ASN254 4.2 33.9 1.0 O10 B:RIS400 4.2 41.5 1.0 O12 B:RIS400 4.2 55.5 1.0 OD1 B:ASP255 4.3 48.0 1.0 OD1 B:ASP268 4.4 55.4 1.0 CB B:ASN254 4.4 38.3 1.0 OD2 B:ASP268 4.5 53.1 1.0 CB B:ASP258 4.5 48.5 1.0 NE2 B:GLN251 4.6 31.3 1.0 O15 B:RIS400 4.7 44.1 1.0 NZ B:LYS273 4.7 37.6 1.0 N B:ASP255 4.7 35.0 1.0 O17 B:RIS400 4.8 37.3 1.0 CA B:ASN254 4.8 32.5 1.0 CA B:ASP255 4.8 33.6 1.0 MG B:MG502 4.9 44.1 1.0 CG B:ASP268 4.9 36.2 1.0 OD1 B:ASP258 4.9 58.6 1.0 CG B:ASP258 4.9 47.7 1.0

Magnesium binding site 5 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:44.1 occ:1.00 O12 B:RIS400 2.0 55.5 1.0 O B:HOH519 2.0 33.2 1.0 O B:HOH518 2.1 33.8 1.0 O15 B:RIS400 2.6 44.1 1.0 OD2 B:ASP115 2.6 50.0 1.0 OD2 B:ASP119 2.8 55.1 1.0 P9 B:RIS400 3.2 50.0 1.0 CG B:ASP115 3.6 43.1 1.0 P14 B:RIS400 3.6 33.9 1.0 CG B:ASP119 3.6 41.4 1.0 CB B:ASP119 3.6 29.1 1.0 O B:HOH517 3.6 36.5 1.0 O11 B:RIS400 3.8 56.6 1.0 O16 B:RIS400 3.8 35.3 1.0 OD1 B:ASP115 3.9 42.8 1.0 C8 B:RIS400 3.9 41.5 1.0 NH1 B:ARG124 4.0 44.0 1.0 MG B:MG503 4.1 48.4 1.0 C7 B:RIS400 4.4 43.4 1.0 O10 B:RIS400 4.5 41.5 1.0 OD1 B:ASP116 4.5 31.7 1.0 O B:ASP115 4.6 53.6 1.0 NZ B:LYS273 4.8 37.6 1.0 OD1 B:ASP119 4.8 56.8 1.0 CB B:ASP115 4.8 45.3 1.0 MG B:MG501 4.9 60.5 1.0 C B:ASP115 4.9 38.0 1.0 O17 B:RIS400 4.9 37.3 1.0

Magnesium binding site 6 out of 6 in the Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Cryptosporidium Parvum Putative Polyprenyl Pyrophosphate Synthase (CGD4_2550) in Complex with Risedronate. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg503 b:48.4 occ:1.00 O B:HOH520 1.9 27.4 1.0 OD2 B:ASP119 2.4 55.1 1.0 O15 B:RIS400 2.5 44.1 1.0 OD2 B:ASP187 2.6 42.6 1.0 NZ B:LYS273 3.1 37.6 1.0 OD1 B:ASP115 3.2 42.8 1.0 P14 B:RIS400 3.2 33.9 1.0 CG B:ASP119 3.4 41.4 1.0 CG B:ASP187 3.5 35.9 1.0 O17 B:RIS400 3.5 37.3 1.0 OD1 B:ASP119 3.6 56.8 1.0 O16 B:RIS400 3.7 35.3 1.0 OD1 B:ASP187 3.8 38.2 1.0 CE B:LYS273 4.1 60.9 1.0 MG B:MG502 4.1 44.1 1.0 CG B:ASP115 4.1 43.1 1.0 OE1 B:GLN184 4.2 51.3 1.0 OD2 B:ASP115 4.3 50.0 1.0 CD B:LYS273 4.4 56.7 1.0 NZ B:LYS210 4.5 43.1 1.0 CB B:ASP187 4.7 33.5 1.0 CB B:ASP119 4.8 29.1 1.0 O B:HOH519 4.9 33.2 1.0 C8 B:RIS400 4.9 41.5 1.0

J.D.Artz, J.E.Dunford, M.J.Arrowood, A.Dong, M.Chruszcz, K.L.Kavanagh, W.Minor, R.G.Russell, F.H.Ebetino, U.Oppermann, R.Hui. Targeting A Uniquely Nonspecific Prenyl Synthase with Bisphosphonates to Combat Cryptosporidiosis Chem.Biol. V. 15 1296 2008.
ISSN: ISSN 1074-5521
PubMed: 19101474
DOI: 10.1016/J.CHEMBIOL.2008.10.017