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Magnesium in PDB 5cc3: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid, PDB code: 5cc3 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) 44.46 / 2.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.236, 78.236, 224.145, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 24.9

Other elements in 5cc3:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid also contains other interesting chemical elements:

Bromine (Br) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid (pdb code 5cc3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-Carboxylic Acid, PDB code: 5cc3:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 5cc3

Go back to Magnesium Binding Sites List in 5cc3
Magnesium binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-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 6-Bromo-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:19.1
occ:1.00
 OD2 A:ASP462 2.0 22.4 1.0
O A:HOH989 2.0 18.3 1.0
O A:HOH1146 2.1 17.2 1.0
OE2 A:GLU434 2.1 22.2 1.0
O A:HOH1325 2.1 22.4 1.0
O A:HOH1247 2.2 28.0 1.0
CG A:ASP462 3.1 20.3 1.0
CD A:GLU434 3.1 21.5 1.0
OE1 A:GLU434 3.5 19.9 1.0
CB A:ASP462 3.6 21.8 1.0
O A:HOH1367 3.7 28.5 1.0
O A:HOH902 3.8 28.8 1.0
OD2 A:ASP274 4.0 21.7 1.0
NH1 A:ARG339 4.0 22.1 1.0
NZ A:LYS399 4.1 19.0 1.0
OD1 A:ASP462 4.1 16.7 1.0
O A:HOH1312 4.3 35.3 1.0
CG A:GLU434 4.4 19.3 1.0
CB A:ALA635 4.5 19.1 1.0
OD2 A:ASP633 4.5 26.8 1.0
OE1 A:GLU273 4.6 19.3 1.0
O A:HOH1271 4.6 16.0 1.0
CE A:MET432 4.6 28.6 1.0
O A:HOH1000 4.7 32.5 1.0
CB A:GLU434 4.7 17.6 1.0
CA A:ASP462 4.8 20.6 1.0
CG A:ASP274 4.8 23.7 1.0
N A:ASP462 4.8 20.6 1.0
CZ A:ARG339 5.0 21.1 1.0

Magnesium binding site 2 out of 2 in 5cc3

Go back to Magnesium Binding Sites List in 5cc3
Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6-Bromo-1H-Indole-2-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 6-Bromo-1H-Indole-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:21.9
occ:1.00
 OG1 A:THR482 2.8 22.7 1.0
CD A:ARG479 3.2 34.6 1.0
N A:ARG479 3.2 23.0 1.0
NE1 A:TRP589 3.3 35.3 1.0
CB A:THR482 3.5 23.5 1.0
CB A:VAL478 3.5 18.9 1.0
CG2 A:THR482 3.6 22.1 1.0
CA A:VAL478 3.8 21.1 1.0
CG A:ARG479 3.9 30.6 1.0
CB A:ARG479 3.9 22.2 1.0
NH1 A:ARG479 3.9 33.4 1.0
CG1 A:VAL478 3.9 24.5 1.0
C A:VAL478 4.0 24.4 1.0
CA A:ARG479 4.2 27.0 1.0
CD1 A:TRP589 4.3 32.5 1.0
CE2 A:TRP589 4.3 30.6 1.0
NE A:ARG479 4.3 38.2 1.0
CZ2 A:TRP589 4.6 29.5 1.0
CZ A:ARG479 4.6 39.4 1.0
CG2 A:VAL478 4.7 20.1 1.0
O A:ARG479 4.9 26.9 1.0
CA A:THR482 4.9 26.8 1.0

Reference:

H.-L.Huang, I.V.Krieger, V.B.Gawandi, M.Parai, J.C.Sacchettini. Crystal Structures of Fragment-Bound Malate Synthase From Mycobacterium Tuberculosis Provide Insights Into Mechanism and Potential Inhibitor Designs To Be Published.
Page generated: Mon Dec 14 20:06:24 2020

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