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 Dec 12 12:49:56 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy