Atomistry » Magnesium » PDB 4rcy-4rke » 4rhy
Atomistry »
  Magnesium »
    PDB 4rcy-4rke »
      4rhy »

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

Protein crystallography data

The structure of Crystal Structures of Mycobacterium Tuberculosis 6-Oxopurine Phosphoribosyltransferase Which Is A Potential Target For Drug Development Against This Disease, PDB code: 4rhy 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) 46.37 / 2.32
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.179, 85.525, 152.727, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 24.7

Magnesium Binding Sites:

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 4rhy). 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: 4rhy:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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:Mg301

b:40.7
occ:1.00
 O A:HOH404 2.1 39.9 1.0
O A:HOH448 2.1 28.9 1.0
O A:HOH403 2.1 47.9 1.0
OD1 A:ASP123 2.1 40.8 1.0
OE1 A:GLU122 2.1 46.0 1.0
O A:HOH455 2.1 42.6 1.0
CD A:GLU122 3.0 45.1 1.0
CG A:ASP123 3.1 37.6 1.0
OE2 A:GLU122 3.3 48.2 1.0
OD2 A:ASP123 3.5 40.6 1.0
N A:ASP123 4.0 23.9 1.0
CAM A:3QG303 4.3 42.6 1.0
CG A:GLU122 4.4 39.1 1.0
O A:VAL124 4.4 24.3 1.0
CB A:ASP123 4.4 34.0 1.0
N A:VAL124 4.5 25.3 1.0
OAD A:3QG303 4.6 36.9 1.0
CB A:GLU122 4.7 29.5 1.0
CA A:ASP123 4.7 29.5 1.0
CA A:GLU122 4.8 27.8 1.0
O A:VAL64 4.9 32.8 1.0
C A:GLU122 4.9 25.9 1.0
CAN A:3QG303 5.0 42.3 1.0

Magnesium binding site 2 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
A:Mg302

b:50.5
occ:1.00
 O A:HOH401 2.1 49.3 1.0
O A:HOH447 2.1 62.1 1.0
O A:HOH402 2.1 30.7 1.0
O A:HOH405 2.1 34.3 1.0
OD2 A:ASP182 2.1 35.9 1.0
OAJ A:3QG303 2.4 33.3 1.0
CG A:ASP182 3.1 32.0 1.0
OD1 A:ASP182 3.3 33.5 1.0
PBH A:3QG303 3.9 38.5 1.0
CAR A:3QG303 4.1 44.8 1.0
NH2 A:ARG188 4.1 35.4 1.0
O A:ASP182 4.3 34.2 1.0
CAV A:3QG303 4.3 45.7 1.0
CB A:ASP182 4.4 30.9 1.0
OAI A:3QG303 4.6 63.4 1.0
NH1 A:ARG188 4.6 29.2 1.0
O A:HOH452 4.7 44.9 1.0
CAU A:3QG303 4.7 61.1 1.0
N3 A:3QG303 4.7 35.9 1.0
CZ A:ARG188 4.8 34.3 1.0
N A:ASP182 4.8 29.1 1.0
C A:ASP182 4.8 32.3 1.0
OAD A:3QG303 4.9 36.9 1.0
CA A:ASP182 4.9 28.4 1.0

Magnesium binding site 3 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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:Mg301

b:36.2
occ:1.00
 O B:HOH455 2.1 65.7 1.0
O B:HOH450 2.1 61.4 1.0
O B:HOH403 2.1 38.6 1.0
O B:HOH402 2.1 45.9 1.0
OD1 B:ASP123 2.1 36.7 1.0
OE1 B:GLU122 2.1 41.0 1.0
CG B:ASP123 3.1 34.1 1.0
CD B:GLU122 3.2 43.9 1.0
OD2 B:ASP123 3.5 40.0 1.0
OE2 B:GLU122 3.6 51.0 1.0
N B:ASP123 4.0 22.5 1.0
O B:HOH412 4.2 43.3 1.0
CAM B:3QG303 4.2 42.1 1.0
OAG B:3QG303 4.2 39.7 1.0
CB B:ASP123 4.4 25.7 1.0
CG B:GLU122 4.5 36.9 1.0
N B:VAL124 4.7 22.9 1.0
O B:VAL124 4.7 30.9 1.0
CB B:GLU122 4.7 29.0 1.0
CA B:GLU122 4.8 26.8 1.0
CA B:ASP123 4.8 23.8 1.0
CAN B:3QG303 4.9 44.3 1.0
C B:GLU122 4.9 22.2 1.0

Magnesium binding site 4 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
B:Mg302

b:42.5
occ:1.00
 O B:HOH401 2.1 48.1 1.0
O B:HOH405 2.1 43.2 1.0
O B:HOH404 2.1 37.4 1.0
OD1 B:ASP182 2.2 42.8 1.0
CG B:ASP182 3.0 40.1 1.0
OD2 B:ASP182 3.1 40.3 1.0
OAC B:3QG303 3.2 29.8 1.0
O B:HOH431 4.0 43.9 1.0
O B:ASP182 4.3 35.9 1.0
CAQ B:3QG303 4.4 42.0 1.0
CB B:ASP182 4.4 35.0 1.0
OAD B:3QG303 4.5 87.0 1.0
NH2 B:ARG188 4.5 32.3 1.0
PBG B:3QG303 4.5 30.0 1.0
CAU B:3QG303 4.7 47.8 1.0
C B:ASP182 4.8 32.4 1.0
O B:HOH416 4.8 45.4 1.0
O B:HOH454 4.8 41.6 1.0
CAR B:3QG303 4.8 48.1 1.0
N3 B:3QG303 4.8 37.1 1.0
N B:ASP182 4.9 24.1 1.0
CA B:ASP182 5.0 29.2 1.0

Magnesium binding site 5 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
C:Mg301

b:35.9
occ:1.00
 O C:HOH401 2.1 32.2 1.0
O C:HOH403 2.1 46.4 1.0
O C:HOH446 2.1 57.1 1.0
O C:HOH402 2.1 43.2 1.0
OE1 C:GLU122 2.1 39.3 1.0
OD1 C:ASP123 2.1 33.5 1.0
CD C:GLU122 3.2 43.1 1.0
CG C:ASP123 3.2 32.2 1.0
OE2 C:GLU122 3.6 46.2 1.0
OD2 C:ASP123 3.6 34.9 1.0
CAM C:3QG303 4.1 53.3 1.0
N C:ASP123 4.1 31.5 1.0
O C:HOH447 4.1 37.2 1.0
O C:VAL124 4.4 34.5 1.0
CB C:ASP123 4.5 26.2 1.0
CG C:GLU122 4.5 37.9 1.0
O C:HOH448 4.5 48.2 1.0
N C:VAL124 4.6 29.7 1.0
CAN C:3QG303 4.6 54.8 1.0
OAI C:3QG303 4.6 47.9 1.0
O C:VAL64 4.7 28.9 1.0
CB C:GLU122 4.7 33.0 1.0
CA C:ASP123 4.8 30.6 1.0
CA C:GLU122 4.8 31.7 1.0
CAV C:3QG303 4.9 58.7 1.0
C C:GLU122 5.0 32.6 1.0

Magnesium binding site 6 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
C:Mg302

b:39.1
occ:1.00
 O C:HOH408 2.1 34.6 1.0
O C:HOH405 2.1 25.6 1.0
O C:HOH445 2.1 49.6 1.0
O C:HOH404 2.1 34.7 1.0
OD1 C:ASP182 2.1 33.8 1.0
OAD C:3QG303 2.3 45.4 1.0
CG C:ASP182 3.0 32.9 1.0
OD2 C:ASP182 3.2 40.4 1.0
PBH C:3QG303 3.7 48.1 1.0
CAR C:3QG303 3.9 59.0 1.0
O C:HOH423 3.9 51.4 1.0
NBD C:3QG303 4.3 59.0 1.0
NH2 C:ARG188 4.3 27.5 1.0
CAV C:3QG303 4.4 58.7 1.0
CB C:ASP182 4.4 30.1 1.0
O C:ASP182 4.6 32.3 1.0
OAJ C:3QG303 4.7 36.3 1.0
O C:HOH431 4.7 46.9 1.0
OAI C:3QG303 4.8 47.9 1.0
N3 C:3QG303 4.8 27.8 1.0
CAQ C:3QG303 4.9 58.8 1.0
NH1 C:ARG188 4.9 26.2 1.0
C C:ASP182 5.0 31.8 1.0

Magnesium binding site 7 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
D:Mg301

b:45.9
occ:1.00
 O D:HOH401 2.1 39.8 1.0
O D:HOH407 2.1 43.4 1.0
O D:HOH402 2.1 44.5 1.0
O D:HOH403 2.1 44.0 1.0
OE1 D:GLU122 2.1 46.4 1.0
OD1 D:ASP123 2.1 41.8 1.0
CD D:GLU122 3.0 46.6 1.0
CG D:ASP123 3.1 42.9 1.0
OE2 D:GLU122 3.2 52.2 1.0
OD2 D:ASP123 3.5 47.4 1.0
N D:ASP123 4.1 34.6 1.0
O D:HOH448 4.4 48.1 1.0
CB D:ASP123 4.4 39.8 1.0
CG D:GLU122 4.4 41.3 1.0
O D:VAL124 4.4 30.4 1.0
OAG D:3QG303 4.6 41.4 1.0
CAN D:3QG303 4.7 63.3 1.0
N D:VAL124 4.7 30.9 1.0
CB D:GLU122 4.8 37.8 1.0
O D:VAL64 4.8 27.1 1.0
CA D:ASP123 4.8 35.3 1.0
CA D:GLU122 4.9 33.5 1.0
CAP D:3QG303 4.9 59.5 1.0

Magnesium binding site 8 out of 8 in 4rhy

Go back to Magnesium Binding Sites List in 4rhy
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
D:Mg302

b:43.0
occ:1.00
 O D:HOH460 2.1 29.6 1.0
O D:HOH453 2.1 45.1 1.0
OD2 D:ASP182 2.1 34.2 1.0
O D:HOH413 2.1 34.9 1.0
O D:HOH406 2.1 26.2 1.0
OAC D:3QG303 2.3 42.4 1.0
CG D:ASP182 3.1 37.9 1.0
OD1 D:ASP182 3.3 34.5 1.0
PBG D:3QG303 3.7 42.4 1.0
CAQ D:3QG303 3.8 64.0 1.0
O D:HOH412 3.9 47.6 1.0
NH2 D:ARG188 4.1 33.7 1.0
O D:ASP182 4.3 35.1 1.0
CAU D:3QG303 4.4 69.4 1.0
CB D:ASP182 4.4 35.7 1.0
OAG D:3QG303 4.6 41.4 1.0
NH1 D:ARG188 4.6 33.2 1.0
N3 D:3QG303 4.7 34.0 1.0
OAH D:3QG303 4.7 79.9 1.0
CZ D:ARG188 4.8 33.3 1.0
C D:ASP182 4.8 34.6 1.0
N D:ASP182 4.8 33.6 1.0
CA D:ASP182 4.9 33.9 1.0

Reference:

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
Page generated: Tue Aug 20 03:07:22 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy