Magnesium in PDB 4rhu: Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease

The structure of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease, PDB code: 4rhu was solved by W.S.Eng, D.Hockova, P.Spacek, N.P.West, K.Woods, L.M.J.Naesens, D.T.Keough, L.W.Guddat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.35 / 2.57
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	94.691, 94.691, 335.519, 90.00, 90.00, 120.00
R / Rfree (%)	23 / 29.8

The binding sites of Magnesium atom in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease (pdb code 4rhu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease, PDB code: 4rhu:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:87.5 occ:1.00 O A:HOH415 2.1 61.0 1.0 OE1 A:GLU122 2.1 88.3 1.0 OD1 A:ASP123 2.1 87.3 1.0 OE2 A:GLU122 2.1 87.8 1.0 CD A:GLU122 2.4 78.6 1.0 CG A:ASP123 3.2 76.7 1.0 OD2 A:ASP123 3.6 78.9 1.0 CG2 A:VAL64 3.8 61.7 1.0 CG A:GLU122 3.8 61.0 1.0 N A:ASP123 3.9 47.3 1.0 CB A:ASP123 4.5 62.0 1.0 CB A:GLU122 4.5 43.2 1.0 CA A:GLU122 4.5 40.2 1.0 N A:VAL124 4.7 60.3 1.0 OAT A:3QE301 4.7 80.5 1.0 O A:VAL124 4.7 59.1 1.0 CA A:ASP123 4.7 51.6 1.0 C A:GLU122 4.8 50.4 1.0 O A:VAL64 4.9 67.5 1.0 OAC A:3QE301 5.0 0.6 1.0

Magnesium binding site 2 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:71.5 occ:1.00 O B:HOH416 2.1 76.1 1.0 OE1 B:GLU122 2.1 73.1 1.0 O B:HOH402 2.1 52.0 1.0 O B:HOH415 2.1 66.2 1.0 OD1 B:ASP123 2.1 74.6 1.0 CD B:GLU122 2.9 74.8 1.0 CG B:ASP123 3.2 71.0 1.0 OE2 B:GLU122 3.2 75.2 1.0 OD2 B:ASP123 3.7 74.3 1.0 N B:ASP123 4.0 53.9 1.0 CG B:GLU122 4.3 68.5 1.0 O B:VAL64 4.3 63.4 1.0 CB B:ASP123 4.4 59.9 1.0 CAN B:3QE301 4.5 76.7 1.0 CA B:GLU122 4.6 50.5 1.0 CB B:GLU122 4.6 53.9 1.0 OAC B:3QE301 4.6 60.7 1.0 N B:VAL124 4.7 54.9 1.0 CB B:ALA68 4.7 47.4 1.0 CA B:ASP123 4.7 54.6 1.0 C B:GLU122 4.8 54.9 1.0 O B:VAL124 4.9 73.9 1.0 CB B:VAL64 4.9 41.3 1.0 N B:ALA68 4.9 66.0 1.0

Magnesium binding site 3 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:80.6 occ:1.00 OD2 B:ASP182 2.1 69.5 1.0 O B:HOH414 2.1 78.9 1.0 OAF B:3QE301 2.3 66.4 1.0 CAL B:3QE301 2.6 55.4 1.0 PBA B:3QE301 3.0 59.6 1.0 CG B:ASP182 3.1 59.6 1.0 OD1 B:ASP182 3.4 66.4 1.0 NH2 B:ARG188 3.9 50.1 1.0 CAJ B:3QE301 4.0 65.4 1.0 OAC B:3QE301 4.0 60.7 1.0 OAE B:3QE301 4.1 75.7 1.0 OAS B:3QE301 4.3 73.5 1.0 CB B:ASP182 4.4 49.3 1.0 O B:ASP182 4.5 49.3 1.0 N B:ASP182 4.6 41.0 1.0 NH1 B:ARG188 4.7 46.8 1.0 CZ B:ARG188 4.7 50.8 1.0 N3 B:3QE301 4.7 51.0 1.0 CAN B:3QE301 4.9 76.7 1.0 CA B:ASP182 4.9 47.5 1.0 C B:ASP182 4.9 45.1 1.0

Magnesium binding site 4 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:70.7 occ:1.00 OE1 C:GLU122 2.1 71.1 1.0 O C:HOH412 2.1 51.0 1.0 O C:HOH414 2.1 57.4 1.0 O C:HOH413 2.1 51.9 1.0 OD1 C:ASP123 2.1 75.4 1.0 CD C:GLU122 2.9 65.1 1.0 OE2 C:GLU122 3.1 80.1 1.0 CG C:ASP123 3.2 61.9 1.0 OD2 C:ASP123 3.7 65.3 1.0 N C:ASP123 4.0 49.0 1.0 O C:VAL124 4.1 49.3 1.0 CG C:GLU122 4.2 55.1 1.0 N C:VAL124 4.3 52.1 1.0 CAN C:45T301 4.3 97.4 1.0 OAT C:45T301 4.5 48.4 1.0 CB C:ASP123 4.5 57.7 1.0 CB C:GLU122 4.5 46.4 1.0 CA C:GLU122 4.7 46.3 1.0 CA C:ASP123 4.7 53.0 1.0 CAY C:45T301 4.7 44.4 1.0 C C:GLU122 4.8 50.7 1.0 C C:VAL124 5.0 49.2 1.0

Magnesium binding site 5 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg302 b:0.8 occ:1.00 OD1 D:ASP123 3.0 84.5 1.0 OD2 D:ASP123 3.4 82.0 1.0 CG D:ASP123 3.5 81.6 1.0 OE2 D:GLU122 3.5 71.2 1.0 CAJ D:45T301 4.0 0.0 1.0 CAN D:45T301 4.2 0.4 1.0 O D:VAL64 4.2 68.0 1.0 N D:GLY67 4.3 55.7 1.0 CA D:GLY67 4.3 58.3 1.0 CD D:GLU122 4.3 70.7 1.0 OE1 D:GLU122 4.4 77.8 1.0 CAL D:45T301 4.6 0.0 1.0 OAS D:45T301 4.6 0.9 1.0 N D:ALA68 4.8 55.5 1.0 CB D:ASP123 4.8 74.6 1.0 OAC D:45T301 4.9 0.2 1.0 C D:GLY67 4.9 59.2 1.0

Magnesium binding site 6 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg302 b:78.0 occ:1.00 OE1 E:GLU122 2.1 63.0 1.0 OD1 E:ASP123 2.1 64.8 1.0 CG E:ASP123 3.1 62.4 1.0 CD E:GLU122 3.2 70.7 1.0 OD2 E:ASP123 3.4 61.2 1.0 OE2 E:GLU122 3.6 70.0 1.0 N E:ASP123 4.0 44.9 1.0 CB E:ASP123 4.4 55.5 1.0 CG E:GLU122 4.4 61.3 1.0 O E:VAL124 4.5 57.2 1.0 N E:VAL124 4.5 62.0 1.0 CB E:GLU122 4.6 44.6 1.0 CAN E:45T301 4.7 74.5 1.0 CA E:ASP123 4.7 44.9 1.0 CA E:GLU122 4.8 49.6 1.0 OAT E:45T301 4.9 71.6 1.0 C E:GLU122 4.9 51.4 1.0 OAS E:45T301 5.0 70.2 1.0

Magnesium binding site 7 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg302 b:68.5 occ:1.00 OAF F:45T301 2.0 79.4 1.0 OD2 F:ASP182 2.0 55.4 1.0 O F:HOH405 2.1 56.8 1.0 O F:HOH411 2.1 59.4 1.0 CG F:ASP182 3.1 45.7 1.0 PBA F:45T301 3.1 79.6 1.0 OAC F:45T301 3.3 89.5 1.0 OD1 F:ASP182 3.4 45.8 1.0 CAJ F:45T301 3.6 91.5 1.0 NH2 F:ARG188 3.6 53.7 1.0 OAS F:45T301 3.8 88.0 1.0 CAL F:45T301 4.0 91.4 1.0 OAE F:45T301 4.4 90.4 1.0 CB F:ASP182 4.4 47.9 1.0 CZ F:ARG188 4.4 51.5 1.0 NH1 F:ARG188 4.4 42.9 1.0 O F:ASP182 4.5 48.9 1.0 N F:ASP182 4.7 50.4 1.0 N3 F:45T301 4.8 51.1 1.0 CAO F:45T301 4.8 61.6 1.0 CA F:ASP182 4.9 51.0 1.0 C F:ASP182 5.0 54.5 1.0

Magnesium binding site 8 out of 8 in the Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg303 b:92.3 occ:1.00 O F:HOH413 2.1 95.2 1.0 OE2 F:GLU122 2.1 0.3 1.0 OE1 F:GLU122 2.1 93.4 1.0 OD1 F:ASP123 2.1 72.4 1.0 CD F:GLU122 2.4 89.8 1.0 CG F:ASP123 3.1 71.7 1.0 OD2 F:ASP123 3.4 76.8 1.0 CG F:GLU122 3.9 79.1 1.0 N F:ASP123 4.2 65.0 1.0 OAC F:45T301 4.4 89.5 1.0 O F:VAL124 4.4 61.1 1.0 CB F:ASP123 4.5 64.7 1.0 N F:VAL124 4.5 62.1 1.0 OAT F:45T301 4.7 66.5 1.0 CB F:GLU122 4.7 64.1 1.0 CAN F:45T301 4.7 94.2 1.0 CA F:ASP123 4.8 60.5 1.0 OAS F:45T301 4.8 88.0 1.0 O F:VAL64 5.0 64.8 1.0

W.S.Eng, D.Hockova, P.Spacek, Z.Janeba, N.P.West, K.Woods, L.Naesens, D.T.Keough, L.W.Guddat. The First Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with Gmp and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25915781
DOI: 10.1021/ACS.JMEDCHEM.5B00611