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Chlorine in PDB 3c0a: Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2

Enzymatic activity of Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2

All present enzymatic activity of Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2:
2.1.1.45;

Protein crystallography data

The structure of Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2, PDB code: 3c0a was solved by R.Leone, S.Mangani, L.Cancian, M.P.Costi, R.Luciani, S.Ferrari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.32 / 2.40
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 78.518, 78.518, 224.377, 90.00, 90.00, 120.00
R / Rfree (%) 24.8 / 32.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 (pdb code 3c0a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2, PDB code: 3c0a:

Chlorine binding site 1 out of 1 in 3c0a

Go back to Chlorine Binding Sites List in 3c0a
Chlorine binding site 1 out of 1 in the Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lactobacillus Casei Thymidylate Synthase Ternary Complex with Dump and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl318

b:66.2
occ:0.50
 CL39 A:14C318 0.0 66.2 0.5
C30 A:14C318 1.8 64.8 0.5
C28 A:14C318 2.7 64.9 0.5
N32 A:14C318 2.7 65.8 0.5
CD1 A:TRP85 2.9 76.1 1.0
OE1 A:GLU84 3.0 72.8 1.0
CB A:GLU84 3.2 70.8 1.0
NE1 A:TRP85 3.5 76.7 1.0
O A:ILE81 3.7 56.0 1.0
CD A:GLU84 3.7 72.3 1.0
CG A:GLU84 3.8 72.3 1.0
N A:GLU84 3.9 68.2 1.0
N A:TRP85 3.9 72.5 1.0
C34 A:14C318 4.0 65.7 0.5
C26 A:14C318 4.0 64.6 0.5
CA A:GLU84 4.0 70.5 1.0
CG A:TRP85 4.1 75.4 1.0
O A:TRP82 4.2 60.5 1.0
C A:TRP82 4.2 60.1 1.0
CA A:TRP82 4.3 58.3 1.0
C A:GLU84 4.4 71.3 1.0
C36 A:14C318 4.5 64.7 0.5
CB A:TRP85 4.6 75.0 1.0
N A:ASP83 4.7 62.2 1.0
C A:ILE81 4.7 56.5 1.0
CE2 A:TRP85 4.8 77.1 1.0
OE2 A:GLU84 4.9 75.0 1.0
CA A:TRP85 4.9 74.3 1.0
C A:ASP83 5.0 66.0 1.0

Reference:

S.Mangani, L.Cancian, R.Leone, C.Pozzi, S.Lazzari, R.Luciani, S.Ferrari, M.P.Costi. Identification of the Binding Modes of N-Phenylphthalimides Inhibiting Bacterial Thymidylate Synthase Through X-Ray Crystallography Screening J.Med.Chem. V. 54 5454 2011.
ISSN: ISSN 0022-2623
PubMed: 21696158
DOI: 10.1021/JM2005018
Page generated: Sat Dec 12 09:33:58 2020

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