Atomistry » Magnesium » PDB 5chg-5cqz » 5cjn
Atomistry »
  Magnesium »
    PDB 5chg-5cqz »
      5cjn »

Magnesium in PDB 5cjn: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate, PDB code: 5cjn 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) 44.65 / 2.19
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.807, 78.807, 223.823, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 22.8

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate (pdb code 5cjn). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate, PDB code: 5cjn:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Magnesium binding site 1 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 1 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


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 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:12.7
occ:1.00
 OD2 A:ASP462 2.0 15.8 1.0
O A:HOH1030 2.0 10.0 1.0
OE2 A:GLU434 2.1 16.1 1.0
O A:HOH912 2.1 18.9 1.0
O A:HOH1059 2.1 11.0 1.0
O A:HOH1242 2.5 25.2 1.0
CG A:ASP462 3.0 16.4 1.0
CD A:GLU434 3.1 12.2 1.0
CB A:ASP462 3.3 18.5 1.0
OE1 A:GLU434 3.5 12.3 1.0
CE A:MET432 3.7 11.2 1.0
NZ A:LYS399 4.0 13.1 1.0
O A:HOH908 4.0 22.6 1.0
OD2 A:ASP274 4.1 14.0 1.0
OD1 A:ASP462 4.1 10.5 1.0
NH1 A:ARG339 4.2 15.9 1.0
O A:HOH1272 4.3 20.1 1.0
O03 A:52F809 4.4 27.5 1.0
CG A:GLU434 4.4 12.7 1.0
OE1 A:GLU273 4.5 10.2 1.0
CB A:ALA635 4.5 16.1 1.0
CA A:ASP462 4.7 15.4 1.0
CB A:GLU434 4.7 10.0 1.0
OD2 A:ASP633 4.7 20.8 1.0
CG A:ASP274 4.9 16.2 1.0
C04 A:52F809 4.9 26.1 1.0
O A:HOH1138 4.9 14.7 1.0
SD A:MET432 5.0 32.7 1.0

Magnesium binding site 2 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 2 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


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 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:42.0
occ:1.00
 O A:HOH1318 2.0 18.1 1.0
O A:HOH1310 2.5 27.4 1.0
O A:HOH1434 3.5 43.6 1.0
O A:HOH1027 3.7 23.2 1.0
O A:HOH1343 3.8 35.2 1.0
O A:HOH1141 3.9 24.3 1.0
CG A:GLU493 4.0 14.8 1.0
CB A:GLU493 4.1 13.2 1.0
CD A:GLU493 4.2 22.1 1.0
O A:HOH961 4.2 16.4 1.0
OE2 A:GLU493 4.3 23.6 1.0
OE1 A:GLU493 4.8 17.9 1.0
CD2 A:LEU490 4.8 16.3 1.0
CE A:LYS513 4.9 14.5 1.0
CD A:LYS513 5.0 15.9 1.0

Magnesium binding site 3 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 3 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


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 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:25.4
occ:1.00
 O A:HIS374 2.6 19.3 1.0
O A:LYS377 2.7 28.2 1.0
O A:ASN382 2.7 34.6 1.0
O A:ASN295 2.7 15.4 1.0
O A:LEU385 2.9 39.5 1.0
O A:PRO384 3.0 47.4 1.0
O A:GLY383 3.3 40.7 1.0
O A:LYS296 3.4 29.3 1.0
C A:HIS374 3.7 19.5 1.0
C A:LYS377 3.7 32.2 1.0
CA A:LYS296 3.7 21.6 1.0
C A:LYS296 3.8 24.6 1.0
C A:ASN295 3.8 19.5 1.0
C A:ASN382 3.8 38.4 1.0
C A:PRO384 3.9 47.6 1.0
C A:GLY383 4.0 40.8 1.0
C A:LEU385 4.1 37.1 1.0
CA A:GLY375 4.3 19.3 1.0
N A:LYS296 4.3 18.7 1.0
CA A:ALA378 4.3 33.8 1.0
N A:GLY375 4.4 17.1 1.0
N A:ALA378 4.4 40.8 1.0
CB A:ASN382 4.5 36.9 1.0
N A:LYS377 4.6 23.9 1.0
CA A:GLY383 4.6 36.1 1.0
CA A:HIS374 4.6 18.4 1.0
CA A:LYS377 4.7 25.9 1.0
N A:GLY383 4.7 32.1 1.0
N A:LEU385 4.7 49.0 1.0
O A:HOH1256 4.7 28.3 1.0
N A:PRO384 4.7 43.6 1.0
C A:GLY375 4.7 21.0 1.0
CB A:HIS374 4.8 19.1 1.0
CA A:PRO384 4.8 44.6 1.0
N A:GLY297 4.8 21.9 1.0
CA A:ASN382 4.8 39.6 1.0
CA A:LEU385 4.8 47.2 1.0
CB A:ALA378 4.9 33.3 1.0

Magnesium binding site 4 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 4 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg804

b:38.4
occ:1.00
 O A:HOH1135 2.2 20.1 1.0
O A:HOH958 2.5 23.9 1.0
O A:HOH1061 3.7 37.5 1.0
OE1 A:GLN564 3.7 24.3 1.0
CB A:SER538 4.0 17.2 1.0
O A:THR111 4.0 29.9 1.0
O A:HOH1011 4.1 18.0 1.0
CD A:GLN564 4.2 21.7 1.0
CB A:ALA113 4.4 17.3 1.0
O A:HOH1403 4.4 36.8 1.0
CG1 A:VAL560 4.4 19.7 1.0
NE2 A:GLN564 4.5 21.6 1.0
CA A:ALA561 4.6 17.5 1.0
N A:ALA561 4.6 14.4 1.0
CB A:ALA561 4.7 19.6 1.0
OG A:SER538 4.7 18.4 1.0
N A:GLY507 4.7 20.8 1.0
OG A:SER506 4.8 34.1 1.0
C A:THR111 4.8 26.8 1.0
N A:ALA113 4.9 19.2 1.0

Magnesium binding site 5 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 5 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg805

b:36.8
occ:1.00
 N A:GLY222 3.6 37.6 1.0
CA A:THR221 3.7 28.8 1.0
OG1 A:THR321 4.0 31.9 1.0
CB A:THR221 4.1 26.8 1.0
C A:THR221 4.2 26.5 1.0
CG2 A:THR221 4.3 28.6 1.0
O A:TYR220 4.3 26.5 1.0
O A:ASN319 4.7 31.4 1.0
CA A:GLY222 4.7 33.3 1.0
N A:THR321 4.7 31.2 1.0
O A:GLY222 4.7 37.3 1.0
C A:TYR320 4.7 33.0 1.0
CA A:TYR320 4.9 31.2 1.0
N A:THR221 4.9 26.5 1.0
O A:HOH938 4.9 37.1 1.0
CB A:THR321 4.9 36.6 1.0

Magnesium binding site 6 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 6 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg806

b:31.4
occ:1.00
 O A:HOH1339 2.1 31.8 1.0
O A:HOH1357 2.2 38.8 1.0
O A:HOH1185 2.5 38.4 1.0
O A:HOH1124 2.9 26.0 1.0
CD A:LYS443 3.3 26.9 1.0
CB A:ALA502 3.8 23.4 1.0
CA A:ALA499 3.9 19.5 1.0
CG A:LYS443 4.0 23.0 1.0
CE A:LYS443 4.1 30.9 1.0
CB A:LYS443 4.2 21.6 1.0
CB A:ALA499 4.3 16.2 1.0
OE1 A:GLU94 4.3 40.2 1.0
NZ A:LYS443 4.3 36.1 1.0
N A:ALA499 4.6 17.0 1.0
O A:HOH1369 4.6 36.9 1.0
O A:ASP498 4.6 21.9 1.0
O A:ALA499 4.6 18.4 1.0
O A:HOH1068 4.8 32.9 1.0
NH2 A:ARG571 4.8 51.5 1.0
C A:ALA499 4.8 19.7 1.0
O A:HOH1063 4.8 35.5 1.0
C A:ASP498 4.9 23.1 1.0

Magnesium binding site 7 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 7 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg807

b:43.8
occ:1.00
 O A:HOH1265 2.4 30.0 1.0
O A:HOH1155 2.5 31.1 1.0
O A:HOH1402 3.0 38.9 1.0
O A:ALA703 4.1 22.7 1.0
O A:GLN704 4.3 20.1 1.0
CA A:GLN704 4.3 21.6 1.0
O A:HOH914 4.5 31.0 1.0
C A:GLN704 4.6 21.9 1.0
OD2 A:ASP65 4.7 28.7 1.0
O A:HOH1021 4.7 34.1 1.0
O A:HOH1157 4.8 27.0 1.0

Magnesium binding site 8 out of 8 in 5cjn

Go back to Magnesium Binding Sites List in 5cjn
Magnesium binding site 8 out of 8 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-(3-Oxo-3,4-Dihydroquinoxalin-2-Yl)Acrylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg808

b:39.0
occ:1.00
 O A:HOH928 2.0 29.2 1.0
O A:HOH1140 2.1 28.2 1.0
O A:HOH1293 2.1 28.9 1.0
O A:HOH1182 2.1 29.5 1.0
NE2 A:HIS235 2.4 23.8 1.0
CE1 A:HIS235 3.2 26.4 1.0
CD2 A:HIS235 3.4 24.4 1.0
O A:HOH956 4.2 39.7 1.0
OD2 A:ASP559 4.2 28.8 1.0
ND1 A:HIS235 4.4 23.6 1.0
CB A:ASP559 4.5 22.2 1.0
CG A:HIS235 4.5 23.6 1.0
O A:HOH1188 4.6 35.2 1.0
OD1 A:ASN234 4.6 26.3 1.0
CG A:ASP559 4.7 28.4 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 02:10:45 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy