Calcium in PDB 8uqv: Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound

Calcium Binding Sites:

The binding sites of Calcium atom in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound (pdb code 8uqv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound, PDB code: 8uqv:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 8uqv

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Calcium binding site 1 out of 4 in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca603

b:41.5
occ:1.00
OD2 A:ASP208 2.3 36.7 1.0
O A:LEU243 2.3 39.0 1.0
OD1 A:ASP208 2.5 36.7 1.0
CG A:ASP208 2.6 36.7 1.0
O A:TYR242 2.9 40.3 1.0
OE1 A:GLU245 3.0 42.1 1.0
C A:LEU243 3.3 39.0 1.0
OE2 A:GLU245 3.5 42.1 1.0
CD A:GLU245 3.5 42.1 1.0
NE1 A:TRP199 3.7 37.8 1.0
CA A:LEU243 3.9 39.0 1.0
CB A:ASP208 3.9 36.7 1.0
C A:TYR242 4.0 40.3 1.0
CD1 A:TRP199 4.1 37.8 1.0
OD1 A:ASN140 4.1 40.5 1.0
O A:LEU209 4.3 34.5 1.0
N A:PHE244 4.4 39.6 1.0
N A:LEU243 4.4 39.0 1.0
CA A:PHE244 4.8 39.6 1.0
CG A:GLU245 4.8 42.1 1.0
CG A:ASN140 4.9 40.5 1.0
CE2 A:TRP199 5.0 37.8 1.0
C A:PHE244 5.0 39.6 1.0

Calcium binding site 2 out of 4 in 8uqv

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Calcium binding site 2 out of 4 in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca603

b:40.7
occ:1.00
OE2 B:GLU245 2.6 50.0 1.0
OD2 B:ASP208 3.1 41.0 1.0
O B:TYR242 3.2 46.0 1.0
OE1 B:GLU245 3.2 50.0 1.0
CD B:GLU245 3.3 50.0 1.0
O B:LEU209 3.6 37.4 1.0
CB B:ASP208 3.6 41.0 1.0
OD1 B:ASN140 3.7 41.7 1.0
CG B:ASP208 3.7 41.0 1.0
C B:TYR242 4.4 46.0 1.0
NE1 B:TRP199 4.6 42.2 1.0
CA B:LEU243 4.6 44.5 1.0
O B:LEU243 4.6 44.5 1.0
CD1 B:TRP199 4.6 42.2 1.0
C B:LEU243 4.6 44.5 1.0
CD2 B:TYR211 4.6 40.4 1.0
CA B:ASP208 4.7 41.0 1.0
C B:LEU209 4.7 37.4 1.0
OD1 B:ASP208 4.7 41.0 1.0
CG B:GLU245 4.8 50.0 1.0
C B:ASP208 4.8 41.0 1.0
CG B:ASN140 4.8 41.7 1.0
N B:LEU209 4.9 37.4 1.0
N B:LEU243 4.9 44.5 1.0
O B:ASN140 5.0 41.7 1.0

Calcium binding site 3 out of 4 in 8uqv

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Calcium binding site 3 out of 4 in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca603

b:26.4
occ:1.00
OE2 C:GLU245 2.8 36.4 1.0
O C:TYR242 2.9 30.5 1.0
CB C:ASP208 3.3 30.0 1.0
OD1 C:ASN140 3.4 30.0 1.0
CG C:ASP208 3.7 30.0 1.0
OD2 C:ASP208 3.7 30.0 1.0
CD C:GLU245 3.8 36.4 1.0
C C:TYR242 4.1 30.5 1.0
O C:LEU209 4.2 30.0 1.0
CA C:LEU243 4.3 30.0 1.0
NE1 C:TRP199 4.4 30.0 1.0
CD1 C:TRP199 4.4 30.0 1.0
O C:LEU243 4.4 30.0 1.0
C C:LEU243 4.4 30.0 1.0
CG C:GLU245 4.5 36.4 1.0
CG C:ASN140 4.5 30.0 1.0
OD1 C:ASP208 4.5 30.0 1.0
CA C:ASP208 4.6 30.0 1.0
OE1 C:GLU245 4.6 36.4 1.0
N C:LEU243 4.7 30.0 1.0
C C:ASP208 4.8 30.0 1.0
N C:LEU209 5.0 30.0 1.0

Calcium binding site 4 out of 4 in 8uqv

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Calcium binding site 4 out of 4 in the Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Trehalose Synthase (Tres) of Mycobacterium Tuberculosis in Complex with 6-Treaz Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca603

b:36.0
occ:1.00
OE2 D:GLU245 2.3 36.6 1.0
ND2 D:ASN140 2.4 32.8 1.0
O D:LEU243 2.5 31.7 1.0
OE1 D:GLU245 2.5 36.6 1.0
CD D:GLU245 2.6 36.6 1.0
OD1 D:ASN140 2.7 32.8 1.0
CG D:ASN140 2.9 32.8 1.0
OD2 D:ASP208 3.1 32.5 1.0
O D:TYR242 3.1 33.9 1.0
C D:LEU243 3.5 31.7 1.0
CG D:GLU245 3.8 36.6 1.0
O D:LEU209 3.9 30.0 1.0
CG D:ASP208 3.9 32.5 1.0
CB D:ASP208 4.0 32.5 1.0
CA D:LEU243 4.0 31.7 1.0
C D:TYR242 4.2 33.9 1.0
CB D:ASN140 4.4 32.8 1.0
N D:PHE244 4.6 32.6 1.0
N D:LEU243 4.6 31.7 1.0
NE1 D:TRP199 4.8 32.2 1.0
C D:LEU209 4.9 30.0 1.0
N D:GLU245 4.9 36.6 1.0
CB D:GLU245 4.9 36.6 1.0
CA D:PHE244 5.0 32.6 1.0
N D:LEU209 5.0 30.0 1.0

Reference:

K.Kalera, R.Liu, J.Lim, R.Pathirage, D.H.Swanson, U.G.Johnson, A.I.Stothard, J.J.Lee, A.W.Poston, P.J.Woodruff, D.R.Ronning, H.Eoh, B.M.Swarts. Targeting Mycobacterium Tuberculosis Persistence Through Inhibition of the Trehalose Catalytic Shift To Be Published.
Page generated: Fri Jul 19 12:15:47 2024

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