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Chlorine in PDB 6qu5: Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360

Enzymatic activity of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360

All present enzymatic activity of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360:
2.7.1.11;

Protein crystallography data

The structure of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360, PDB code: 6qu5 was solved by I.W.Mcnae, J.Dornan, M.D.Walkinshaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 96.67 / 3.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 115.251, 132.513, 282.699, 90.00, 90.00, 90.00
R / Rfree (%) 25 / 26.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360 (pdb code 6qu5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360, PDB code: 6qu5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6qu5

Go back to Chlorine Binding Sites List in 6qu5
Chlorine binding site 1 out of 4 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:0.8
occ:1.00
 CL8 A:JJ8503 0.0 0.8 1.0
C3 A:JJ8503 1.8 0.8 1.0
C4 A:JJ8503 2.8 0.8 1.0
C2 A:JJ8503 2.8 0.8 1.0
CL7 A:JJ8503 3.1 0.8 1.0
CD1 A:LEU232 3.8 85.6 1.0
CB A:ALA430 3.8 91.7 1.0
CG A:GLN202 3.9 87.5 1.0
C5 A:JJ8503 4.1 0.8 1.0
C1 A:JJ8503 4.1 0.8 1.0
O A:ALA430 4.1 93.5 1.0
CB A:GLN202 4.1 90.1 1.0
C A:ALA430 4.3 94.6 1.0
CG2 A:THR431 4.4 96.4 1.0
CD1 A:ILE414 4.4 86.0 1.0
CA A:ASP199 4.4 90.7 1.0
CG2 A:ILE414 4.6 86.7 1.0
C6 A:JJ8503 4.6 0.8 1.0
N A:THR431 4.6 96.4 1.0
CA A:ALA430 4.7 94.0 1.0
N A:ASP199 4.8 88.3 1.0
CA A:THR431 4.9 97.4 1.0
O A:GLY198 5.0 87.6 1.0

Chlorine binding site 2 out of 4 in 6qu5

Go back to Chlorine Binding Sites List in 6qu5
Chlorine binding site 2 out of 4 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:0.8
occ:1.00
 CL7 A:JJ8503 0.0 0.8 1.0
C4 A:JJ8503 1.8 0.8 1.0
C3 A:JJ8503 2.7 0.8 1.0
C5 A:JJ8503 2.8 0.8 1.0
CL8 A:JJ8503 3.1 0.8 1.0
C A:GLY198 3.2 87.1 1.0
O A:GLY197 3.3 82.8 1.0
CA A:GLY198 3.4 85.0 1.0
N A:ASP199 3.5 88.3 1.0
O A:GLY198 3.5 87.6 1.0
CA A:PRO225 3.9 80.3 1.0
CB A:PRO225 3.9 80.7 1.0
CG A:GLN202 3.9 87.5 1.0
C2 A:JJ8503 4.0 0.8 1.0
C6 A:JJ8503 4.0 0.8 1.0
CA A:ASP199 4.1 90.7 1.0
C A:GLY197 4.2 83.3 1.0
N A:GLY198 4.3 84.4 1.0
N A:LYS226 4.3 79.3 1.0
C A:PRO225 4.4 79.0 1.0
C1 A:JJ8503 4.5 0.8 1.0
CD1 A:LEU232 4.6 85.6 1.0
NE2 A:GLN202 4.7 85.1 1.0
O A:LYS226 4.7 80.3 1.0
CG A:PRO225 4.9 81.3 1.0
CD A:GLN202 4.9 86.7 1.0
C A:LYS226 4.9 79.1 1.0
CB A:GLN202 5.0 90.1 1.0

Chlorine binding site 3 out of 4 in 6qu5

Go back to Chlorine Binding Sites List in 6qu5
Chlorine binding site 3 out of 4 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:0.8
occ:1.00
 CL8 B:JJ8503 0.0 0.8 1.0
C3 B:JJ8503 1.8 0.8 1.0
C2 B:JJ8503 2.7 0.8 1.0
C4 B:JJ8503 2.8 0.8 1.0
CL7 B:JJ8503 3.2 0.8 1.0
CG B:GLN202 3.6 0.0 1.0
CB B:GLN202 3.8 0.8 1.0
CB B:ALA430 4.0 0.2 1.0
C1 B:JJ8503 4.0 0.8 1.0
C5 B:JJ8503 4.0 0.8 1.0
CD1 B:LEU232 4.1 96.0 1.0
CA B:ASP199 4.3 0.1 1.0
CG2 B:THR431 4.3 0.6 1.0
O B:ALA430 4.4 0.6 1.0
CG2 B:ILE414 4.4 0.3 1.0
C B:ALA430 4.5 0.2 1.0
C6 B:JJ8503 4.5 0.8 1.0
CD1 B:ILE414 4.6 98.1 1.0
N B:ASP199 4.7 99.7 1.0
N B:THR431 4.8 0.4 1.0
O B:GLY198 4.8 0.1 1.0
O B:ASP199 4.8 0.4 1.0
CA B:ALA430 4.9 0.9 1.0
C B:GLY198 4.9 99.0 1.0

Chlorine binding site 4 out of 4 in 6qu5

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Chlorine binding site 4 out of 4 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB360 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:0.8
occ:1.00
 CL7 B:JJ8503 0.0 0.8 1.0
C4 B:JJ8503 1.8 0.8 1.0
C3 B:JJ8503 2.7 0.8 1.0
C5 B:JJ8503 2.8 0.8 1.0
CL8 B:JJ8503 3.2 0.8 1.0
O B:GLY197 3.4 95.4 1.0
C B:GLY198 3.5 99.0 1.0
CB B:PRO225 3.6 92.5 1.0
CA B:PRO225 3.6 92.6 1.0
CA B:GLY198 3.7 96.8 1.0
N B:ASP199 3.8 99.7 1.0
O B:GLY198 3.9 0.1 1.0
C2 B:JJ8503 4.0 0.8 1.0
C6 B:JJ8503 4.0 0.8 1.0
N B:LYS226 4.1 91.2 1.0
CG B:GLN202 4.1 0.0 1.0
C B:PRO225 4.2 90.8 1.0
C B:GLY197 4.3 96.0 1.0
CD1 B:LEU232 4.4 96.0 1.0
N B:GLY198 4.5 96.7 1.0
CA B:ASP199 4.5 0.1 1.0
C1 B:JJ8503 4.6 0.8 1.0
CG B:PRO225 4.6 93.5 1.0
O B:LYS226 4.7 91.4 1.0
C B:LYS226 4.8 90.1 1.0
NE2 B:GLN202 4.8 99.0 1.0
N B:PRO225 4.8 92.9 1.0
CG2 B:THR227 4.9 89.9 1.0

Reference:

I.W.Mcnae, J.Kinkead, D.Malik, L.H.Yen, M.K.Walker, C.Swain, S.P.Webster, N.Gray, P.M.Fernandes, E.Myburgh, E.A.Blackburn, R.Ritchie, A.Austin, M.A.Wear, A.J.Highton, A.J.Keats, A.Vong, J.Dornan, J.C.Mottram, P.A.M.Michels, S.Pettit, M.D.Walkinshaw. Fast Acting Allosteric Inhibitors of Phosphofructokinase Block Trypanosome Glycolysis and Cure Stage 1 Sleeping Sickness in Mice To Be Published.
Page generated: Mon Jul 29 14:08:58 2024

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