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Chlorine in PDB 6ckw: Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile

Enzymatic activity of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile

All present enzymatic activity of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile:
2.7.7.3;

Protein crystallography data

The structure of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile, PDB code: 6ckw was solved by M.Mamo, B.A.Appleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.42 / 2.06
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 134.330, 134.330, 134.330, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 18.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile (pdb code 6ckw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile, PDB code: 6ckw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ckw

Go back to Chlorine Binding Sites List in 6ckw
Chlorine binding site 1 out of 2 in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:17.0
occ:1.00
 CL A:F6D201 0.0 17.0 1.0
C22 A:F6D201 1.7 16.6 1.0
C23 A:F6D201 2.7 13.4 1.0
C21 A:F6D201 2.7 17.2 1.0
N A:GLY9 3.5 11.9 1.0
O4 A:SO4202 3.7 26.4 0.9
CA A:GLY9 3.7 11.7 1.0
CE A:MET74 3.7 12.8 1.0
C A:PRO8 3.7 14.7 1.0
CB A:PRO8 3.8 11.7 1.0
CZ A:PHE70 3.9 12.2 1.0
O A:PRO8 3.9 12.5 1.0
NH1 A:ARG88 3.9 15.4 1.0
C20 A:F6D201 4.0 16.3 1.0
C18 A:F6D201 4.0 16.0 1.0
O A:HOH316 4.1 30.9 1.0
C A:GLY9 4.2 13.4 1.0
CB A:ALA37 4.2 13.0 1.0
SD A:MET74 4.3 17.3 1.0
CA A:PRO8 4.3 10.2 1.0
CG A:PRO8 4.4 14.4 1.0
C19 A:F6D201 4.5 16.2 1.0
CE1 A:PHE70 4.5 12.3 1.0
O A:GLY9 4.6 12.7 1.0
O A:HOH371 4.6 20.0 1.0
CB A:MET74 4.8 11.0 1.0
CE2 A:PHE70 4.8 14.4 1.0
N A:THR10 4.8 10.4 1.0
S A:SO4202 4.9 22.4 0.9

Chlorine binding site 2 out of 2 in 6ckw

Go back to Chlorine Binding Sites List in 6ckw
Chlorine binding site 2 out of 2 in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- ((7-(((S)-2-Amino-2-(2-Methoxyphenyl)Ethyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-2-Yl)Amino)-3-(3-Chlorophenyl) Propanenitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:18.9
occ:1.00
 CL B:F6D201 0.0 18.9 1.0
C22 B:F6D201 1.7 17.0 1.0
C23 B:F6D201 2.7 12.6 1.0
C21 B:F6D201 2.7 15.1 1.0
N B:GLY9 3.4 14.8 1.0
O4 B:SO4202 3.5 27.6 0.8
CA B:GLY9 3.5 13.4 1.0
CE B:MET74 3.7 13.9 1.0
C B:PRO8 3.7 17.3 1.0
CB B:PRO8 3.9 13.8 1.0
C B:GLY9 3.9 16.0 1.0
CZ B:PHE70 3.9 13.5 1.0
C20 B:F6D201 4.0 14.3 1.0
C18 B:F6D201 4.0 14.7 1.0
O B:HOH301 4.0 29.2 1.0
O B:PRO8 4.1 15.7 1.0
NH1 B:ARG88 4.1 21.1 1.0
O B:GLY9 4.2 13.9 1.0
O B:HOH387 4.3 19.7 1.0
CA B:PRO8 4.4 12.1 1.0
CB B:ALA37 4.5 14.4 1.0
C19 B:F6D201 4.5 15.0 1.0
N B:THR10 4.5 12.7 1.0
CE1 B:PHE70 4.5 14.4 1.0
CG B:PRO8 4.6 16.0 1.0
SD B:MET74 4.7 17.3 1.0
S B:SO4202 4.7 24.1 0.8
O1 B:SO4202 4.9 23.6 0.8
CE2 B:PHE70 5.0 15.8 1.0
O3 B:SO4202 5.0 25.2 0.8

Reference:

C.K.Skepper, R.J.Moreau, B.A.Appleton, B.M.Benton, J.E.Drumm, B.Y.Feng, M.Geng, C.Hu, C.Li, A.Lingel, Y.Lu, M.Mamo, W.Mergo, M.Mostafavi, C.M.Rath, M.Steffek, K.T.Takeoka, K.Uehara, L.Wang, J.R.Wei, L.Xie, W.Xu, Q.Zhang, J.De Vicente. Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem. V. 61 3325 2018.
ISSN: ISSN 1520-4804
PubMed: 29551072
DOI: 10.1021/ACS.JMEDCHEM.7B01861
Page generated: Sat Jul 12 12:26:51 2025

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