Atomistry » Chlorine » PDB 6cdq-6coc » 6ckw
Atomistry »
  Chlorine »
    PDB 6cdq-6coc »
      6ckw »

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: Fri Jul 26 23:33:40 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy