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Chlorine in PDB 6qu4: Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405

Enzymatic activity of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405

All present enzymatic activity of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405:
2.7.1.11;

Protein crystallography data

The structure of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405, PDB code: 6qu4 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) 48.02 / 2.75
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 150.584, 165.088, 83.384, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405 (pdb code 6qu4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405, PDB code: 6qu4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6qu4

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Chlorine binding site 1 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


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 CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:53.7
occ:1.00
 CL7 A:JJ21001 0.0 53.7 1.0
C4 A:JJ21001 1.8 31.8 1.0
C3 A:JJ21001 2.8 31.1 1.0
C5 A:JJ21001 2.8 28.0 1.0
CL8 A:JJ21001 3.2 46.0 1.0
O A:GLY197 3.4 40.1 1.0
C A:GLY198 3.5 41.6 1.0
CB A:PRO225 3.6 42.2 1.0
CA A:PRO225 3.6 43.0 1.0
CG A:GLN202 3.7 49.3 1.0
N A:ASP199 3.7 42.4 1.0
CA A:GLY198 3.7 40.2 1.0
O A:GLY198 3.9 42.3 1.0
NE2 A:GLN202 4.0 47.9 1.0
C2 A:JJ21001 4.1 27.8 1.0
C6 A:JJ21001 4.1 32.7 1.0
CA A:ASP199 4.3 44.9 1.0
CG A:PRO225 4.3 43.4 1.0
N A:LYS226 4.3 41.1 1.0
C A:GLY197 4.3 40.8 1.0
CD A:GLN202 4.4 49.7 1.0
C A:PRO225 4.4 41.7 1.0
N A:GLY198 4.5 41.0 1.0
O A:LYS226 4.5 38.9 1.0
C1 A:JJ21001 4.6 33.4 1.0
CD1 A:LEU232 4.7 44.8 1.0
N A:PRO225 4.7 44.6 1.0
CB A:GLN202 5.0 50.0 1.0

Chlorine binding site 2 out of 8 in 6qu4

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Chlorine binding site 2 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


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 CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:46.0
occ:1.00
 CL8 A:JJ21001 0.0 46.0 1.0
C3 A:JJ21001 1.8 31.1 1.0
C4 A:JJ21001 2.8 31.8 1.0
C2 A:JJ21001 2.8 27.8 1.0
CL7 A:JJ21001 3.2 53.7 1.0
CG2 A:THR431 3.5 42.6 1.0
O A:ALA430 3.9 39.5 1.0
CB A:ALA430 3.9 40.8 1.0
CG A:GLN202 3.9 49.3 1.0
CD1 A:LEU232 4.0 44.8 1.0
CA A:ASP199 4.0 44.9 1.0
C A:ALA430 4.1 40.7 1.0
C5 A:JJ21001 4.1 28.0 1.0
C1 A:JJ21001 4.1 33.4 1.0
CB A:GLN202 4.3 50.0 1.0
N A:THR431 4.4 41.8 1.0
CB A:ASP199 4.5 46.3 1.0
CA A:THR431 4.5 41.9 1.0
CG2 A:ILE414 4.6 46.0 1.0
C6 A:JJ21001 4.6 32.7 1.0
CB A:THR431 4.6 43.0 1.0
N A:ASP199 4.6 42.4 1.0
CA A:ALA430 4.7 41.1 1.0
CD1 A:ILE414 4.8 44.9 1.0
O A:ASP199 4.9 48.2 1.0

Chlorine binding site 3 out of 8 in 6qu4

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Chlorine binding site 3 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


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 CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:48.4
occ:1.00
 CL7 B:JJ21001 0.0 48.4 1.0
C4 B:JJ21001 1.8 37.8 1.0
C3 B:JJ21001 2.7 42.7 1.0
C5 B:JJ21001 2.8 38.7 1.0
O B:GLY197 3.1 43.2 1.0
CL8 B:JJ21001 3.1 48.9 1.0
C B:GLY198 3.4 45.5 1.0
CG B:GLN202 3.5 45.5 1.0
CA B:PRO225 3.6 49.7 1.0
CB B:PRO225 3.6 49.8 1.0
CA B:GLY198 3.6 43.9 1.0
O B:GLY198 3.7 45.2 1.0
N B:ASP199 3.7 46.7 1.0
NE2 B:GLN202 3.7 43.1 1.0
C B:GLY197 4.0 42.9 1.0
C6 B:JJ21001 4.1 44.2 1.0
C2 B:JJ21001 4.1 41.1 1.0
N B:LYS226 4.1 48.6 1.0
CD B:GLN202 4.1 44.6 1.0
CA B:ASP199 4.2 49.5 1.0
N B:GLY198 4.3 43.4 1.0
C B:PRO225 4.3 48.4 1.0
CG B:PRO225 4.4 50.8 1.0
O B:LYS226 4.4 47.7 1.0
C1 B:JJ21001 4.6 44.0 1.0
N B:PRO225 4.7 50.3 1.0
CB B:GLN202 4.8 47.5 1.0
C B:LYS226 5.0 46.0 1.0
CD1 B:LEU232 5.0 51.5 1.0

Chlorine binding site 4 out of 8 in 6qu4

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Chlorine binding site 4 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


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 CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:48.9
occ:1.00
 CL8 B:JJ21001 0.0 48.9 1.0
C3 B:JJ21001 1.8 42.7 1.0
C4 B:JJ21001 2.7 37.8 1.0
C2 B:JJ21001 2.8 41.1 1.0
CL7 B:JJ21001 3.1 48.4 1.0
CG B:GLN202 3.4 45.5 1.0
CG2 B:THR431 3.7 58.5 1.0
CB B:GLN202 3.8 47.5 1.0
CD1 B:LEU232 4.0 51.5 1.0
CB B:ALA430 4.0 57.5 1.0
C5 B:JJ21001 4.1 38.7 1.0
C1 B:JJ21001 4.1 44.0 1.0
CA B:ASP199 4.1 49.5 1.0
CG2 B:ILE414 4.2 50.1 1.0
O B:ALA430 4.3 62.0 1.0
C B:ALA430 4.4 60.0 1.0
C6 B:JJ21001 4.6 44.2 1.0
CD1 B:ILE414 4.7 50.5 1.0
N B:ASP199 4.7 46.7 1.0
CB B:ASP199 4.7 51.5 1.0
CD B:GLN202 4.7 44.6 1.0
N B:THR431 4.8 58.6 1.0
O B:ASP199 4.9 51.4 1.0
CA B:ALA430 4.9 59.4 1.0
CB B:THR431 4.9 59.5 1.0
CA B:THR431 4.9 58.6 1.0
O B:GLY198 5.0 45.2 1.0

Chlorine binding site 5 out of 8 in 6qu4

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Chlorine binding site 5 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:65.5
occ:1.00
 CL7 C:JJ21001 0.0 65.5 1.0
C4 C:JJ21001 1.8 47.5 1.0
C3 C:JJ21001 2.7 48.9 1.0
C5 C:JJ21001 2.8 43.3 1.0
CL8 C:JJ21001 3.1 48.8 1.0
O C:GLY197 3.2 41.8 1.0
C C:GLY198 3.5 44.4 1.0
CA C:PRO225 3.6 42.3 1.0
CG C:GLN202 3.6 45.5 1.0
CB C:PRO225 3.6 41.7 1.0
CA C:GLY198 3.6 44.1 1.0
N C:ASP199 3.8 44.6 1.0
O C:GLY198 3.8 43.5 1.0
NE2 C:GLN202 3.8 43.8 1.0
C2 C:JJ21001 4.0 45.8 1.0
C6 C:JJ21001 4.0 48.1 1.0
C C:GLY197 4.1 42.8 1.0
N C:LYS226 4.2 43.0 1.0
CD C:GLN202 4.3 45.4 1.0
CG C:PRO225 4.3 42.9 1.0
CA C:ASP199 4.3 46.8 1.0
N C:GLY198 4.4 43.7 1.0
C C:PRO225 4.4 42.6 1.0
O C:LYS226 4.4 41.9 1.0
C1 C:JJ21001 4.6 50.5 1.0
N C:PRO225 4.7 43.6 1.0
CD1 C:LEU232 4.7 40.4 1.0
CB C:GLN202 4.9 46.6 1.0

Chlorine binding site 6 out of 8 in 6qu4

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Chlorine binding site 6 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:48.8
occ:1.00
 CL8 C:JJ21001 0.0 48.8 1.0
C3 C:JJ21001 1.8 48.9 1.0
C4 C:JJ21001 2.8 47.5 1.0
C2 C:JJ21001 2.8 45.8 1.0
CL7 C:JJ21001 3.1 65.5 1.0
CG C:GLN202 3.5 45.5 1.0
CG2 C:THR431 3.6 44.0 1.0
CB C:GLN202 3.9 46.6 1.0
CD1 C:LEU232 4.0 40.4 1.0
CA C:ASP199 4.0 46.8 1.0
CB C:ALA430 4.0 45.5 1.0
C5 C:JJ21001 4.1 43.3 1.0
C1 C:JJ21001 4.1 50.5 1.0
O C:ALA430 4.1 43.3 1.0
C C:ALA430 4.2 44.5 1.0
CG2 C:ILE414 4.4 41.2 1.0
N C:THR431 4.5 44.6 1.0
N C:ASP199 4.5 44.6 1.0
C6 C:JJ21001 4.6 48.1 1.0
CA C:THR431 4.6 44.3 1.0
CB C:ASP199 4.6 47.0 1.0
CB C:THR431 4.7 44.9 1.0
O C:ASP199 4.8 51.2 1.0
CA C:ALA430 4.8 45.8 1.0
CD1 C:ILE414 4.8 39.5 1.0
CD C:GLN202 4.9 45.4 1.0
C C:GLY198 4.9 44.4 1.0
O C:GLY198 5.0 43.5 1.0
C C:ASP199 5.0 48.6 1.0

Chlorine binding site 7 out of 8 in 6qu4

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Chlorine binding site 7 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1001

b:58.6
occ:1.00
 CL7 D:JJ21001 0.0 58.6 1.0
C4 D:JJ21001 1.8 49.0 1.0
C3 D:JJ21001 2.7 51.3 1.0
C5 D:JJ21001 2.8 46.2 1.0
CL8 D:JJ21001 3.1 61.2 1.0
C D:GLY198 3.3 47.4 1.0
O D:GLY197 3.3 45.4 1.0
CG D:GLN202 3.4 45.0 1.0
N D:ASP199 3.5 47.7 1.0
O D:GLY198 3.6 48.4 1.0
CA D:GLY198 3.6 45.6 1.0
NE2 D:GLN202 3.8 43.5 1.0
CB D:PRO225 3.9 47.0 1.0
CA D:PRO225 3.9 48.0 1.0
CA D:ASP199 4.0 49.1 1.0
C2 D:JJ21001 4.0 50.2 1.0
C6 D:JJ21001 4.1 45.4 1.0
CD D:GLN202 4.2 44.7 1.0
C D:GLY197 4.2 45.5 1.0
N D:GLY198 4.4 46.0 1.0
CG D:PRO225 4.5 47.2 1.0
N D:LYS226 4.5 51.6 1.0
C1 D:JJ21001 4.6 47.8 1.0
O D:LYS226 4.6 52.9 1.0
CB D:GLN202 4.7 47.2 1.0
C D:PRO225 4.7 48.7 1.0
CD1 D:LEU232 4.8 46.9 1.0
CB D:ASP199 4.9 49.4 1.0
N D:PRO225 4.9 47.5 1.0

Chlorine binding site 8 out of 8 in 6qu4

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Chlorine binding site 8 out of 8 in the Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Phosphofructokinase From Trypanosoma Brucei in Complex with An Allosteric Inhibitor CTCB405 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1001

b:61.2
occ:1.00
 CL8 D:JJ21001 0.0 61.2 1.0
C3 D:JJ21001 1.8 51.3 1.0
C4 D:JJ21001 2.7 49.0 1.0
C2 D:JJ21001 2.8 50.2 1.0
CL7 D:JJ21001 3.1 58.6 1.0
CG2 D:THR431 3.5 51.9 1.0
CG D:GLN202 3.7 45.0 1.0
CB D:ALA430 3.9 48.9 1.0
CD1 D:LEU232 4.0 46.9 1.0
CB D:GLN202 4.0 47.2 1.0
O D:ALA430 4.0 49.3 1.0
CA D:ASP199 4.0 49.1 1.0
C5 D:JJ21001 4.0 46.2 1.0
C1 D:JJ21001 4.1 47.8 1.0
C D:ALA430 4.2 50.2 1.0
CG2 D:ILE414 4.4 44.9 1.0
N D:THR431 4.5 51.9 1.0
CB D:ASP199 4.5 49.4 1.0
C6 D:JJ21001 4.6 45.4 1.0
CA D:THR431 4.6 52.7 1.0
CB D:THR431 4.6 53.2 1.0
N D:ASP199 4.7 47.7 1.0
CA D:ALA430 4.7 49.9 1.0
CD1 D:ILE414 4.7 42.8 1.0
O D:ASP199 4.8 54.0 1.0
C D:ASP199 5.0 51.3 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 14:08:46 2024

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