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Chlorine in PDB 4tr9: Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor

Enzymatic activity of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor

All present enzymatic activity of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor:
4.1.2.13;

Protein crystallography data

The structure of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor, PDB code: 4tr9 was solved by G.Bosch, R.Weltzer, K.O'malley, J.Bosch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.85 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.896, 139.557, 142.099, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 26.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor (pdb code 4tr9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor, PDB code: 4tr9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4tr9

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Chlorine binding site 1 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:78.9
occ:0.85
 CL1 A:38D401 0.0 78.9 0.8
C17 A:38D401 1.7 78.9 0.8
C16 A:38D401 2.7 78.9 0.8
C19 A:38D401 2.7 78.9 0.8
C15 A:38D401 4.0 78.9 0.8
C20 A:38D401 4.0 78.9 0.8
C14 A:38D401 4.5 78.9 0.8

Chlorine binding site 2 out of 8 in 4tr9

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Chlorine binding site 2 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:78.9
occ:0.85
 CL2 A:38D401 0.0 78.9 0.8
C20 A:38D401 1.7 78.9 0.8
C19 A:38D401 2.7 78.9 0.8
C14 A:38D401 2.8 78.9 0.8
C13 A:38D401 3.1 78.9 0.8
O A:HOH605 3.3 55.4 1.0
CB H:ASP604 3.6 69.2 1.0
N H:ASP604 3.7 69.4 1.0
C17 A:38D401 4.0 78.9 0.8
C15 A:38D401 4.0 78.9 0.8
O H:HOH703 4.2 64.0 1.0
CA H:ASP604 4.2 69.3 1.0
NH1 A:ARG153 4.3 68.1 1.0
N12 A:38D401 4.4 78.9 0.8
C16 A:38D401 4.5 78.9 0.8
N H:TRP605 4.5 73.2 1.0
CG H:ASP604 4.8 69.2 1.0
C H:ASP604 5.0 69.5 1.0
N11 A:38D401 5.0 78.9 0.8

Chlorine binding site 3 out of 8 in 4tr9

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Chlorine binding site 3 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:82.7
occ:0.87
 CL1 B:38D401 0.0 82.7 0.9
C17 B:38D401 1.7 82.7 0.9
O I:HOH702 2.3 86.6 1.0
NZ B:LYS47 2.7 81.4 1.0
C16 B:38D401 2.7 82.7 0.9
C19 B:38D401 2.7 82.7 0.9
N I:ASP604 3.3 73.5 1.0
C15 B:38D401 4.0 82.7 0.9
C20 B:38D401 4.0 82.7 0.9
CE B:LYS47 4.1 88.4 1.0
N I:TRP605 4.1 77.0 1.0
CA I:ASP604 4.3 73.4 1.0
CB I:ASP604 4.4 73.4 1.0
NH1 B:ARG48 4.5 90.1 1.0
C14 B:38D401 4.5 82.7 0.9
C I:ASP604 4.6 73.4 1.0
O I:HOH703 4.8 69.6 1.0
O B:HOH593 4.9 75.1 1.0
CA I:TRP605 5.0 77.0 1.0

Chlorine binding site 4 out of 8 in 4tr9

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Chlorine binding site 4 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:82.7
occ:0.87
 CL2 B:38D401 0.0 82.7 0.9
C20 B:38D401 1.7 82.7 0.9
C19 B:38D401 2.7 82.7 0.9
C14 B:38D401 2.7 82.7 0.9
C13 B:38D401 3.0 82.7 0.9
O B:HOH593 3.2 75.1 1.0
NH2 B:ARG153 3.9 59.2 1.0
C17 B:38D401 4.0 82.7 0.9
C15 B:38D401 4.0 82.7 0.9
NH1 B:ARG153 4.2 58.9 1.0
N12 B:38D401 4.4 82.7 0.9
CZ B:ARG153 4.5 57.8 1.0
C16 B:38D401 4.5 82.7 0.9
CD1 B:LEU117 4.8 48.1 1.0
O I:HOH703 4.9 69.6 1.0
O B:HOH623 5.0 68.2 1.0

Chlorine binding site 5 out of 8 in 4tr9

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Chlorine binding site 5 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:78.6
occ:0.93
 CL1 C:38D401 0.0 78.6 0.9
C17 C:38D401 1.7 78.6 0.9
C16 C:38D401 2.7 78.6 0.9
C19 C:38D401 2.7 78.6 0.9
C15 C:38D401 4.0 78.6 0.9
C20 C:38D401 4.0 78.6 0.9
C14 C:38D401 4.5 78.6 0.9

Chlorine binding site 6 out of 8 in 4tr9

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Chlorine binding site 6 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:78.6
occ:0.93
 CL2 C:38D401 0.0 78.6 0.9
C20 C:38D401 1.7 78.6 0.9
C19 C:38D401 2.7 78.6 0.9
C14 C:38D401 2.8 78.6 0.9
O C:HOH560 2.9 80.0 1.0
C13 C:38D401 3.2 78.6 0.9
O C:HOH616 3.5 58.5 1.0
NH1 C:ARG153 3.8 56.9 1.0
NH2 C:ARG153 3.8 65.3 1.0
C17 C:38D401 4.0 78.6 0.9
C15 C:38D401 4.0 78.6 0.9
CZ C:ARG153 4.3 57.8 1.0
N12 C:38D401 4.3 78.6 0.9
O J:HOH703 4.4 78.0 1.0
CD1 C:LEU117 4.4 28.6 1.0
C16 C:38D401 4.5 78.6 0.9
CG2 C:VAL155 4.9 50.1 1.0
O C:HOH599 5.0 67.4 1.0

Chlorine binding site 7 out of 8 in 4tr9

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Chlorine binding site 7 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Cl701

b:88.3
occ:0.86
 CL1 K:38D701 0.0 88.3 0.9
C17 K:38D701 1.7 88.3 0.9
C19 K:38D701 2.7 88.3 0.9
C16 K:38D701 2.7 88.3 0.9
C20 K:38D701 4.0 88.3 0.9
C15 K:38D701 4.0 88.3 0.9
C14 K:38D701 4.5 88.3 0.9

Chlorine binding site 8 out of 8 in 4tr9

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Chlorine binding site 8 out of 8 in the Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Ternary Co-Crystal Structure of Fructose-Bisphosphate Aldolase From Plasmodium Falciparum in Complex with Trap and A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
K:Cl701

b:88.3
occ:0.86
 CL2 K:38D701 0.0 88.3 0.9
C20 K:38D701 1.7 88.3 0.9
C19 K:38D701 2.7 88.3 0.9
C14 K:38D701 2.7 88.3 0.9
C13 K:38D701 3.0 88.3 0.9
O10 K:38D701 3.3 88.3 0.9
N12 K:38D701 3.4 88.3 0.9
N K:ASP604 3.4 78.6 1.0
N K:TRP605 3.5 83.4 1.0
NH1 D:ARG48 3.7 91.4 1.0
C17 K:38D701 4.0 88.3 0.9
C15 K:38D701 4.0 88.3 0.9
CA K:ASP604 4.2 78.4 1.0
CA K:TRP605 4.2 83.6 1.0
C09 K:38D701 4.2 88.3 0.9
C K:ASP604 4.2 78.5 1.0
N11 K:38D701 4.3 88.3 0.9
CB K:ASP604 4.3 78.5 1.0
CB K:TRP605 4.4 83.6 1.0
C16 K:38D701 4.5 88.3 0.9
CG2 D:THR44 4.7 72.4 1.0
CZ D:ARG48 4.9 99.9 1.0

Reference:

S.M.Nemetski, T.J.Cardozo, G.Bosch, R.Weltzer, K.O'malley, I.Ejigiri, K.A.Kumar, C.A.Buscaglia, V.Nussenzweig, P.Sinnis, J.Levitskaya, J.Bosch. Inhibition By Stabilization: Targeting the Plasmodium Falciparum Aldolase-Trap Complex. Malar.J. V. 14 324 2015.
ISSN: ESSN 1475-2875
PubMed: 26289816
DOI: 10.1186/S12936-015-0834-9
Page generated: Fri Jul 26 01:51:09 2024

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