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Magnesium in PDB 3ttz: Crystal Structure of A Topoisomerase Atpase Inhibitor

Enzymatic activity of Crystal Structure of A Topoisomerase Atpase Inhibitor

All present enzymatic activity of Crystal Structure of A Topoisomerase Atpase Inhibitor:
5.99.1.3;

Protein crystallography data

The structure of Crystal Structure of A Topoisomerase Atpase Inhibitor, PDB code: 3ttz was solved by P.A.Boriack-Sjodin, J.Read, A.E.Eakin, B.A.Sherer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.74 / 1.63
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.178, 55.629, 51.216, 90.00, 100.37, 90.00
R / Rfree (%) 17.3 / 19.4

Other elements in 3ttz:

The structure of Crystal Structure of A Topoisomerase Atpase Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of A Topoisomerase Atpase Inhibitor (pdb code 3ttz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Crystal Structure of A Topoisomerase Atpase Inhibitor, PDB code: 3ttz:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in 3ttz

Go back to Magnesium Binding Sites List in 3ttz
Magnesium binding site 1 out of 5 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg234

b:34.9
occ:1.00
 O A:HOH415 1.9 21.6 1.0
O A:HOH239 2.1 27.2 1.0
O A:HOH11 2.2 12.8 1.0
O A:HOH127 2.3 22.5 1.0
O A:HOH374 2.4 23.7 0.5
O A:HOH12 3.8 10.5 1.0
OD2 A:ASP57 3.9 15.7 1.0
CB A:ASP57 4.1 10.2 1.0
OD1 A:ASN54 4.1 15.3 1.0
O A:HOH350 4.4 15.8 1.0
CG A:ASP57 4.5 12.2 1.0
C17 A:07N1 4.7 10.9 1.0
O A:ASN54 4.7 9.5 1.0
CA A:ASN54 4.8 9.9 1.0
O A:HOH349 5.0 27.8 1.0

Magnesium binding site 2 out of 5 in 3ttz

Go back to Magnesium Binding Sites List in 3ttz
Magnesium binding site 2 out of 5 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg235

b:25.2
occ:1.00
 O A:HOH327 1.9 20.9 1.0
O A:HOH340 2.0 18.0 1.0
O A:HOH351 2.1 28.7 1.0
O A:GLY208 2.2 14.4 1.0
O A:HOH324 2.3 20.9 1.0
NE2 A:HIS228 2.5 19.6 1.0
CE1 A:HIS228 3.3 19.6 1.0
C A:GLY208 3.3 13.8 1.0
CD2 A:HIS228 3.6 19.0 1.0
CA A:GLY208 3.9 14.5 1.0
O A:HOH281 4.2 22.7 1.0
O A:HOH381 4.2 30.1 1.0
CB A:ASN65 4.4 10.9 1.0
ND1 A:HIS228 4.4 19.1 1.0
N A:ILE209 4.4 12.9 1.0
O A:ASN65 4.5 10.7 1.0
CG A:HIS228 4.6 17.4 1.0
N A:GLN210 4.7 11.3 1.0
CA A:ILE209 4.8 12.0 1.0
CG A:ASN65 4.9 12.0 1.0
C A:ILE209 4.9 11.7 1.0

Magnesium binding site 3 out of 5 in 3ttz

Go back to Magnesium Binding Sites List in 3ttz
Magnesium binding site 3 out of 5 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1

b:31.4
occ:1.00
 O B:HOH371 2.0 27.7 1.0
O B:HOH398 2.0 35.9 1.0
O B:HOH316 2.1 18.6 1.0
O B:HOH331 2.1 25.6 1.0
O B:HOH361 2.3 33.0 1.0
OD1 B:ASN54 2.4 16.3 1.0
CG B:ASN54 3.5 12.1 1.0
OD2 B:ASP53 3.8 12.9 0.5
O B:HOH347 3.9 33.9 1.0
O B:HOH306 4.0 22.9 1.0
ND2 B:ASN54 4.1 14.4 1.0
O B:HOH362 4.2 33.1 1.0
O B:GLU50 4.2 11.2 1.0
OD2 B:ASP57 4.3 14.2 1.0
N B:ASN54 4.4 10.3 1.0
CB B:ASP53 4.5 11.1 0.5
CA B:ASN54 4.5 10.3 1.0
CB B:ASP53 4.5 11.1 0.5
CB B:ASN54 4.6 10.6 1.0
CG B:ASP53 4.6 12.0 0.5
OE1 B:GLU50 4.7 19.1 1.0
C B:ASP53 4.8 10.6 0.5
C B:ASP53 4.8 10.6 0.5

Magnesium binding site 4 out of 5 in 3ttz

Go back to Magnesium Binding Sites List in 3ttz
Magnesium binding site 4 out of 5 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg234

b:30.6
occ:1.00
 O B:HOH120 1.9 27.2 1.0
O A:HOH273 2.0 26.5 1.0
O A:HOH244 2.1 23.2 1.0
O B:HOH107 2.2 22.7 1.0
OE1 A:GLU164 4.1 16.6 1.0
O B:LEU60 4.1 12.0 1.0
OE2 A:GLU164 4.2 16.6 1.0
O A:HOH411 4.5 25.1 1.0
O B:HOH259 4.5 11.2 1.0
O B:HOH275 4.5 13.2 1.0
CA B:ALA61 4.6 11.7 1.0
CD A:GLU164 4.6 14.4 1.0
C B:LEU60 4.8 11.2 1.0
N B:ALA61 5.0 11.3 1.0

Magnesium binding site 5 out of 5 in 3ttz

Go back to Magnesium Binding Sites List in 3ttz
Magnesium binding site 5 out of 5 in the Crystal Structure of A Topoisomerase Atpase Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of A Topoisomerase Atpase Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg235

b:28.1
occ:1.00
 O B:HOH273 2.0 11.3 1.0
O B:HOH352 2.1 19.7 1.0
O B:GLY208 2.1 12.2 1.0
O B:HOH302 2.1 24.9 1.0
O B:HOH314 2.2 14.6 1.0
NE2 B:HIS228 2.4 15.3 1.0
CE1 B:HIS228 3.1 15.4 1.0
C B:GLY208 3.2 11.9 1.0
CD2 B:HIS228 3.6 14.9 1.0
CA B:GLY208 3.8 12.6 1.0
O B:HOH325 4.1 30.5 1.0
O B:HOH236 4.2 14.7 1.0
ND1 B:HIS228 4.3 15.0 1.0
N B:ILE209 4.3 11.3 1.0
O B:ASN65 4.4 10.6 1.0
CG B:HIS228 4.6 13.7 1.0
CA B:ILE209 4.6 10.7 1.0
CB B:ASN65 4.6 11.6 1.0
N B:GLN210 4.6 10.2 1.0
C B:ILE209 4.9 10.4 1.0

Reference:

B.A.Sherer, K.Hull, O.Green, G.Basarab, S.Hauck, P.Hill, J.T.Loch, G.Mullen, S.Bist, J.Bryant, A.Boriack-Sjodin, J.Read, N.Degrace, M.Uria-Nickelsen, R.N.Illingworth, A.E.Eakin. Pyrrolamide Dna Gyrase Inhibitors: Optimization of Antibacterial Activity and Efficacy. Bioorg.Med.Chem.Lett. V. 21 7416 2011.
ISSN: ISSN 0960-894X
PubMed: 22041057
DOI: 10.1016/J.BMCL.2011.10.010
Page generated: Thu Aug 15 12:13:00 2024

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