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Magnesium in PDB 6ct5: Pptt Pap(Coa) 8918 Complex

Protein crystallography data

The structure of Pptt Pap(Coa) 8918 Complex, PDB code: 6ct5 was solved by J.Mosior, J.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.59 / 1.76
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 134.863, 63.408, 79.267, 90.00, 123.15, 90.00
R / Rfree (%) 16 / 19.8

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Pptt Pap(Coa) 8918 Complex (pdb code 6ct5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Pptt Pap(Coa) 8918 Complex, PDB code: 6ct5:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in 6ct5

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Magnesium binding site 1 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg304

b:19.0
occ:1.00
 O2A A:COA301 1.9 19.0 1.0
OD1 A:ASP114 2.0 20.3 1.0
O A:HOH423 2.0 18.6 1.0
O A:HOH458 2.1 16.4 1.0
O A:HOH469 2.1 21.0 1.0
O A:HOH424 2.3 19.4 1.0
CG A:ASP114 3.0 18.8 1.0
P1A A:COA301 3.1 21.9 1.0
O3A A:COA301 3.2 28.0 1.0
OD2 A:ASP114 3.4 17.8 1.0
O1A A:COA301 3.8 21.3 1.0
OG1 A:THR92 3.9 17.6 1.0
OE2 A:GLU116 3.9 25.8 1.0
O A:HOH554 4.0 45.9 1.0
NZ A:LYS161 4.1 15.0 1.0
O A:HOH571 4.3 61.1 1.0
O A:ALA115 4.3 18.5 1.0
CB A:ASP114 4.3 18.1 1.0
O5B A:COA301 4.3 19.3 1.0
CB A:GLU157 4.4 15.7 1.0
CG A:GLU157 4.4 16.1 1.0
O A:HOH517 4.4 20.9 1.0
OE1 A:GLU157 4.5 19.4 1.0
O A:HOH543 4.5 42.6 1.0
CE A:LYS161 4.6 16.6 1.0
N A:ALA115 4.8 15.2 1.0
CA A:ASP114 4.9 15.8 1.0
CD A:GLU116 4.9 27.4 1.0
CD A:GLU157 5.0 18.5 1.0
CG A:GLU116 5.0 19.6 1.0

Magnesium binding site 2 out of 6 in 6ct5

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Magnesium binding site 2 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg305

b:20.7
occ:1.00
 O1A A:COA301 1.9 21.3 1.0
O A:HOH505 2.0 24.0 1.0
O A:HIS93 2.0 22.1 1.0
O A:HOH447 2.1 25.9 1.0
O A:HOH517 2.2 20.9 1.0
ND1 A:HIS93 2.2 18.5 1.0
CE1 A:HIS93 3.1 23.4 1.0
C A:HIS93 3.1 17.8 1.0
CG A:HIS93 3.3 20.4 1.0
P1A A:COA301 3.3 21.9 1.0
N A:HIS93 3.7 18.1 1.0
CA A:HIS93 3.7 17.1 1.0
CB A:HIS93 3.8 20.9 1.0
O3A A:COA301 3.8 28.0 1.0
O A:HOH630 4.1 46.3 1.0
O A:HOH543 4.1 42.6 1.0
N A:CYS94 4.2 19.4 1.0
NE2 A:HIS93 4.2 22.9 1.0
O A:HOH405 4.3 34.1 1.0
OE2 A:GLU51 4.3 28.1 1.0
O2A A:COA301 4.3 19.0 1.0
O A:HOH424 4.3 19.4 1.0
O5B A:COA301 4.3 19.3 1.0
O A:HOH414 4.4 29.4 1.0
C5B A:COA301 4.4 20.7 1.0
O A:HOH469 4.4 21.0 1.0
CD2 A:HIS93 4.4 22.2 1.0
O A:HOH605 4.5 53.8 1.0
CA A:CYS94 4.6 18.2 1.0
OE1 A:GLU51 4.7 29.9 1.0
CD A:GLU51 4.7 28.8 1.0
C A:THR92 4.9 17.6 1.0

Magnesium binding site 3 out of 6 in 6ct5

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Magnesium binding site 3 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg306

b:26.6
occ:1.00
 O A:HOH627 2.1 24.4 1.0
O A:HOH416 2.2 27.3 1.0
O A:HOH567 2.2 28.4 1.0
O A:GLN65 4.1 22.5 0.6
O A:GLN65 4.4 19.0 0.4
O A:HOH472 4.5 23.4 1.0
O A:HOH533 4.9 44.8 1.0

Magnesium binding site 4 out of 6 in 6ct5

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Magnesium binding site 4 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg303

b:21.8
occ:1.00
 OD1 B:ASP114 2.0 23.0 1.0
O2A B:COA301 2.0 24.6 1.0
O B:HOH426 2.0 21.9 1.0
O B:HOH422 2.2 23.3 1.0
O B:HOH468 2.2 20.4 1.0
O B:HOH438 2.2 25.5 1.0
CG B:ASP114 3.0 23.0 1.0
P1A B:COA301 3.1 22.9 1.0
O3A B:COA301 3.3 26.3 1.0
OD2 B:ASP114 3.4 20.5 1.0
O1A B:COA301 3.9 22.1 1.0
OE2 B:GLU116 3.9 27.1 1.0
OG1 B:THR92 3.9 19.6 1.0
NZ B:LYS161 4.1 21.0 1.0
O B:ALA115 4.2 18.2 1.0
CB B:ASP114 4.4 20.5 1.0
O B:HOH451 4.4 21.9 1.0
O5B B:COA301 4.4 21.2 1.0
CG B:GLU157 4.4 19.2 1.0
CB B:GLU157 4.4 18.3 1.0
C2 B:DMS311 4.5 29.1 1.0
OE1 B:GLU157 4.6 22.2 1.0
CE B:LYS161 4.6 20.4 1.0
N B:ALA115 4.8 16.8 1.0
CD B:GLU116 4.8 31.7 1.0
CG B:GLU116 4.8 22.5 1.0
CA B:ASP114 4.8 18.7 1.0

Magnesium binding site 5 out of 6 in 6ct5

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Magnesium binding site 5 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg304

b:22.2
occ:1.00
 O1A B:COA301 2.0 22.1 1.0
O B:HOH451 2.1 21.9 1.0
O B:HOH453 2.1 24.5 1.0
O B:HIS93 2.1 25.6 1.0
O B:HOH530 2.2 24.4 1.0
ND1 B:HIS93 2.2 20.5 1.0
CE1 B:HIS93 3.1 20.9 1.0
C B:HIS93 3.1 23.6 1.0
CG B:HIS93 3.3 22.1 1.0
P1A B:COA301 3.4 22.9 1.0
N B:HIS93 3.7 19.6 1.0
CA B:HIS93 3.7 20.9 1.0
O3A B:COA301 3.8 26.3 1.0
CB B:HIS93 3.8 21.9 1.0
O B:HOH572 4.2 40.9 1.0
O B:HOH415 4.2 39.7 1.0
NE2 B:HIS93 4.2 23.3 1.0
N B:CYS94 4.2 22.4 1.0
O2A B:COA301 4.3 24.6 1.0
OE2 B:GLU51 4.3 28.1 1.0
O B:HOH438 4.3 25.5 1.0
O5B B:COA301 4.3 21.2 1.0
C5B B:COA301 4.4 25.5 1.0
O B:HOH422 4.4 23.3 1.0
CD2 B:HIS93 4.4 24.6 1.0
O B:HOH408 4.5 31.2 1.0
CA B:CYS94 4.6 23.2 1.0
CD B:GLU51 4.6 27.6 1.0
OE1 B:GLU51 4.7 28.3 1.0
C B:THR92 4.9 20.1 1.0

Magnesium binding site 6 out of 6 in 6ct5

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Magnesium binding site 6 out of 6 in the Pptt Pap(Coa) 8918 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Pptt Pap(Coa) 8918 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg305

b:27.9
occ:1.00
 O B:HOH433 2.1 30.2 1.0
O B:HOH435 2.1 27.6 1.0
O B:HOH462 2.1 28.6 1.0
O B:HOH590 3.7 45.8 1.0
O B:HOH495 4.1 34.9 1.0
OD1 B:ASP119 4.2 29.8 1.0
O B:HOH473 4.2 34.6 1.0
O B:GLY219 4.2 24.3 1.0
O B:HOH537 4.2 39.9 1.0
OD2 B:ASP119 4.3 29.1 1.0
O B:HOH465 4.4 26.1 1.0
CB B:PRO117 4.5 22.9 1.0
CG B:ASP119 4.6 30.8 1.0

Reference:

E.Ballinger, J.Mosior, T.Hartman, K.Burns-Huang, B.Gold, R.Morris, L.Goullieux, I.Blanc, J.Vaubourgeix, S.Lagrange, L.Fraisse, S.Sans, C.Couturier, E.Bacque, K.Rhee, S.M.Scarry, J.Aube, G.Yang, O.Ouerfelli, D.Schnappinger, T.R.Ioerger, C.A.Engelhart, J.A.Mcconnell, K.Mcaulay, A.Fay, C.Roubert, J.Sacchettini, C.Nathan. Opposing Reactions in Coenzyme A Metabolism Sensitizemycobacterium Tuberculosisto Enzyme Inhibition. Science V. 363 2019.
ISSN: ESSN 1095-9203
PubMed: 30705156
DOI: 10.1126/SCIENCE.AAU8959
Page generated: Mon Sep 30 22:42:27 2024

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