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Magnesium in PDB 5e9x: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid, PDB code: 5e9x was solved by H.-L.Huang, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.92 / 1.94
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 81.661, 81.661, 226.559, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 28.5

Other elements in 5e9x:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid (pdb code 5e9x). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid, PDB code: 5e9x:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in 5e9x

Go back to Magnesium Binding Sites List in 5e9x
Magnesium binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:38.4
occ:1.00
 OD2 A:ASP462 1.9 36.4 1.0
OE2 A:GLU434 2.0 37.6 1.0
O A:HOH1068 2.1 40.4 1.0
O A:HOH1096 2.1 40.3 1.0
O A:HOH999 2.3 33.3 1.0
O A:HOH1200 2.4 41.7 1.0
CG A:ASP462 2.9 42.1 1.0
CD A:GLU434 3.0 43.2 1.0
CB A:ASP462 3.4 35.9 1.0
OE1 A:GLU434 3.4 34.8 1.0
O A:HOH983 3.8 40.2 1.0
NH1 A:ARG339 3.9 34.0 1.0
NZ A:LYS399 4.0 41.0 1.0
O A:HOH1221 4.0 42.5 1.0
OD1 A:ASP462 4.0 40.1 1.0
OD2 A:ASP274 4.1 39.0 1.0
CG A:GLU434 4.2 38.6 1.0
CB A:ALA635 4.3 37.7 1.0
CE A:MET432 4.4 37.1 1.0
CA A:ASP462 4.6 37.3 1.0
CB A:GLU434 4.6 40.0 1.0
OD2 A:ASP633 4.7 41.7 1.0
O A:HOH1201 4.7 36.1 1.0
N A:ASP462 4.7 39.4 1.0
OE1 A:GLU273 4.8 40.0 1.0
CG A:ASP274 4.9 43.7 1.0

Magnesium binding site 2 out of 3 in 5e9x

Go back to Magnesium Binding Sites List in 5e9x
Magnesium binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:57.3
occ:1.00
 O A:HOH1016 2.1 44.3 1.0
O A:HOH1256 2.2 57.3 1.0
O A:HOH1072 2.2 44.3 1.0
O A:HOH1236 2.6 56.4 1.0
O A:HOH946 2.9 53.8 1.0
O A:HOH1153 3.3 51.5 1.0
O A:HOH1001 3.6 57.8 1.0
O A:HOH1093 3.6 51.5 1.0
OD2 A:ASP65 4.1 49.1 1.0
O A:ALA703 4.5 43.8 1.0
O A:GLN704 4.5 50.1 1.0
NE2 A:HIS469 4.5 46.1 1.0
CG A:GLN61 4.6 41.1 1.0
O A:HOH1079 4.7 44.5 1.0
O A:GLN705 4.8 49.5 1.0
O A:HOH1166 5.0 47.8 1.0

Magnesium binding site 3 out of 3 in 5e9x

Go back to Magnesium Binding Sites List in 5e9x
Magnesium binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Chloro-6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:62.8
occ:1.00
 O A:HOH956 2.0 60.1 1.0
O A:HOH1322 2.0 59.2 1.0
O A:HOH1140 2.2 59.1 1.0
NE2 A:HIS235 2.6 56.3 1.0
CD2 A:HIS235 3.5 54.9 1.0
OD2 A:ASP559 3.6 60.3 1.0
CE1 A:HIS235 3.6 53.5 1.0
CG A:ASP559 4.4 57.7 1.0
CB A:ASP559 4.6 49.5 1.0
CG A:HIS235 4.7 56.5 1.0
ND1 A:HIS235 4.7 48.8 1.0
OD1 A:ASN234 4.8 54.1 1.0
O A:HOH976 4.9 57.9 1.0

Reference:

H.L.Huang, I.V.Krieger, M.K.Parai, V.B.Gawandi, J.C.Sacchettini. Mycobacterium Tuberculosis Malate Synthase Structures with Fragments Reveal A Portal For Substrate/Product Exchange. J. Biol. Chem. V. 291 27421 2016.
ISSN: ESSN 1083-351X
PubMed: 27738104
DOI: 10.1074/JBC.M116.750877
Page generated: Sun Sep 29 03:33:21 2024

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