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Magnesium in PDB 7n8e: Pptt Pap(Coa) 9056 Complex

Enzymatic activity of Pptt Pap(Coa) 9056 Complex

All present enzymatic activity of Pptt Pap(Coa) 9056 Complex:
2.7.8.7;

Protein crystallography data

The structure of Pptt Pap(Coa) 9056 Complex, PDB code: 7n8e was solved by J.W.Mosior, J.C.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) 67.12 / 1.74
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 134.692, 63.283, 81.228, 90, 124.27, 90
R / Rfree (%) 20.5 / 24.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Pptt Pap(Coa) 9056 Complex (pdb code 7n8e). 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) 9056 Complex, PDB code: 7n8e:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in 7n8e

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Magnesium binding site 1 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:14.6
occ:1.00
 OD1 A:ASP114 2.0 14.4 1.0
O2A A:COA301 2.0 16.9 1.0
O A:HOH409 2.1 17.5 1.0
O A:HOH441 2.1 14.6 1.0
O A:HOH418 2.1 17.1 1.0
O A:HOH414 2.2 18.4 1.0
CG A:ASP114 3.0 13.9 1.0
P1A A:COA301 3.0 15.0 1.0
O1A A:COA301 3.3 25.6 1.0
OD2 A:ASP114 3.4 14.3 1.0
O3A A:COA301 3.9 15.0 1.0
OE2 A:GLU116 3.9 27.4 1.0
OG1 A:THR92 4.0 13.2 1.0
NZ A:LYS161 4.0 15.1 1.0
O A:HOH456 4.2 17.4 1.0
O A:ALA115 4.2 13.7 1.0
CB A:ASP114 4.3 8.1 1.0
O5B A:COA301 4.4 15.4 1.0
CB A:GLU157 4.5 11.4 1.0
CG A:GLU157 4.5 10.9 1.0
CE A:LYS161 4.5 10.7 1.0
OE1 A:GLU157 4.6 21.8 1.0
N A:ALA115 4.8 9.0 1.0
CA A:ASP114 4.8 8.5 1.0
CD A:GLU116 4.9 20.0 1.0
CG A:GLU116 4.9 20.6 1.0

Magnesium binding site 2 out of 6 in 7n8e

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Magnesium binding site 2 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg303

b:14.4
occ:0.99
 O3A A:COA301 1.9 15.0 1.0
ND1 A:HIS93 2.0 13.1 1.0
O A:HIS93 2.1 16.4 1.0
O A:HOH487 2.1 19.0 1.0
O A:HOH436 2.2 14.9 1.0
O A:HOH456 2.2 17.4 1.0
CE1 A:HIS93 2.7 15.3 1.0
C A:HIS93 3.1 16.0 1.0
CG A:HIS93 3.2 16.1 1.0
P1A A:COA301 3.2 15.0 1.0
O1A A:COA301 3.6 25.6 1.0
N A:HIS93 3.6 10.7 1.0
CA A:HIS93 3.7 10.8 1.0
CB A:HIS93 3.8 11.1 1.0
NE2 A:HIS93 3.9 16.6 1.0
CD2 A:HIS93 4.2 20.9 1.0
N A:CYS94 4.2 13.4 1.0
O A:HOH418 4.2 17.1 1.0
OE2 A:GLU51 4.3 20.0 1.0
O5B A:COA301 4.3 15.4 1.0
O2A A:COA301 4.3 16.9 1.0
C5B A:COA301 4.4 21.1 1.0
O A:HOH414 4.5 18.4 1.0
OE1 A:GLU51 4.6 21.7 1.0
CA A:CYS94 4.6 14.5 1.0
CD A:GLU51 4.7 27.3 1.0
O A:HOH480 4.9 27.2 1.0
C A:THR92 4.9 12.8 1.0

Magnesium binding site 3 out of 6 in 7n8e

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Magnesium binding site 3 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg304

b:23.0
occ:1.00
 O A:HOH464 2.0 25.2 1.0
O A:HOH435 2.0 25.6 1.0
O A:HOH454 2.2 23.4 1.0
O A:HOH528 3.4 41.8 1.0
OD1 A:ASP119 4.0 24.4 1.0
O A:HOH523 4.1 39.6 1.0
O A:HOH433 4.1 31.8 1.0
O A:HOH474 4.2 31.6 1.0
O A:HOH429 4.2 17.7 1.0
OD2 A:ASP119 4.2 18.7 1.0
O A:GLY219 4.3 15.4 1.0
CG A:ASP119 4.5 24.6 1.0
CB A:PRO117 4.6 18.0 1.0
CA A:GLY219 4.9 15.5 1.0

Magnesium binding site 4 out of 6 in 7n8e

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Magnesium binding site 4 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg302

b:12.6
occ:1.00
 OD1 B:ASP114 1.9 12.4 1.0
O1A B:COA301 2.0 13.9 1.0
O B:HOH411 2.1 17.1 1.0
O B:HOH441 2.1 13.3 1.0
O B:HOH413 2.2 13.5 1.0
O B:HOH402 2.2 17.0 1.0
CG B:ASP114 2.9 12.8 1.0
P1A B:COA301 3.0 14.3 1.0
O2A B:COA301 3.3 24.2 1.0
OD2 B:ASP114 3.3 13.1 1.0
O B:HOH522 3.7 29.7 1.0
O3A B:COA301 3.9 14.2 1.0
OG1 B:THR92 3.9 12.8 1.0
OE2 B:GLU116 4.0 21.8 1.0
NZ B:LYS161 4.0 10.2 1.0
O B:ALA115 4.3 13.0 1.0
O B:HOH475 4.3 14.5 1.0
CB B:ASP114 4.3 9.3 1.0
O5B B:COA301 4.3 14.5 1.0
CG B:GLU157 4.4 11.1 1.0
O B:HOH517 4.5 36.0 1.0
CB B:GLU157 4.5 9.2 1.0
CE B:LYS161 4.6 12.8 1.0
OE1 B:GLU157 4.6 18.9 1.0
N B:ALA115 4.8 9.0 1.0
CA B:ASP114 4.8 8.1 1.0
CD B:GLU116 4.9 20.9 1.0
CG B:GLU116 5.0 16.4 1.0

Magnesium binding site 5 out of 6 in 7n8e

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Magnesium binding site 5 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg303

b:14.1
occ:1.00
 O3A B:COA301 1.9 14.2 1.0
ND1 B:HIS93 2.0 14.3 1.0
O B:HOH503 2.1 18.2 1.0
O B:HIS93 2.1 13.2 1.0
O B:HOH422 2.1 16.6 1.0
O B:HOH475 2.2 14.5 1.0
CE1 B:HIS93 2.8 14.6 1.0
C B:HIS93 3.2 14.7 1.0
CG B:HIS93 3.2 13.3 1.0
P1A B:COA301 3.2 14.3 1.0
O2A B:COA301 3.6 24.2 1.0
N B:HIS93 3.7 11.5 1.0
CA B:HIS93 3.7 11.3 1.0
CB B:HIS93 3.8 13.3 1.0
NE2 B:HIS93 4.0 17.3 1.0
O B:HOH424 4.1 32.1 1.0
OE2 B:GLU51 4.1 19.7 1.0
O B:HOH532 4.2 34.4 1.0
CD2 B:HIS93 4.2 18.5 1.0
O5B B:COA301 4.3 14.5 1.0
N B:CYS94 4.3 11.8 1.0
O1A B:COA301 4.3 13.9 1.0
O B:HOH411 4.4 17.1 1.0
O B:HOH413 4.4 13.5 1.0
C5B B:COA301 4.4 14.9 1.0
OE1 B:GLU51 4.5 20.1 1.0
CD B:GLU51 4.5 22.8 1.0
O B:HOH410 4.6 20.5 1.0
CA B:CYS94 4.7 12.9 1.0
C B:THR92 4.9 14.4 1.0

Magnesium binding site 6 out of 6 in 7n8e

Go back to Magnesium Binding Sites List in 7n8e
Magnesium binding site 6 out of 6 in the Pptt Pap(Coa) 9056 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) 9056 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg304

b:22.3
occ:1.00
 O B:HOH420 1.9 26.4 1.0
O B:HOH450 2.1 18.0 1.0
O B:HOH417 2.1 22.1 1.0
O B:HOH527 3.9 41.2 1.0
O B:HOH531 4.0 30.4 1.0
O B:HOH452 4.1 29.9 1.0
OD1 B:ASP119 4.1 24.9 1.0
O B:GLY219 4.2 15.8 1.0
OD2 B:ASP119 4.2 18.6 1.0
O B:HOH449 4.3 18.8 1.0
CG B:ASP119 4.6 23.9 1.0
CB B:PRO117 4.6 17.0 1.0
CA B:GLY219 4.9 13.9 1.0
C B:GLY219 5.0 16.0 1.0

Reference:

S.Ottavi, S.M.Scarry, J.Mosior, Y.Ling, J.Roberts, A.Singh, D.Zhang, L.Goullieux, C.Roubert, E.Bacque, H.R.Lagiakos, J.Vendome, F.Moraca, K.Li, A.J.Perkowski, R.Ramesh, M.M.Bowler, W.Tracy, V.A.Feher, J.C.Sacchettini, B.S.Gold, C.F.Nathan, J.Aube. In Vitro and in Vivo Inhibition of the Mycobacterium Tuberculosis Phosphopantetheinyl Transferase Pptt By Amidinoureas. J.Med.Chem. V. 65 1996 2022.
ISSN: ISSN 0022-2623
PubMed: 35044775
DOI: 10.1021/ACS.JMEDCHEM.1C01565
Page generated: Thu Oct 3 01:15:41 2024

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