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

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

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

Protein crystallography data

The structure of Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)Propanenitrile, PDB code: 6chl 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) 38.92 / 2.20
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 134.837, 134.837, 134.837, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 21.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)Propanenitrile (pdb code 6chl). 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- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)Propanenitrile, PDB code: 6chl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6chl

Go back to Chlorine Binding Sites List in 6chl
Chlorine binding site 1 out of 2 in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)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- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)Propanenitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:41.5
occ:1.00
 CL A:EXJ201 0.0 41.5 1.0
C18 A:EXJ201 1.7 38.3 1.0
C17 A:EXJ201 2.7 36.9 1.0
C19 A:EXJ201 2.7 37.4 1.0
N A:GLY9 3.4 26.2 1.0
CA A:GLY9 3.4 25.6 1.0
C A:GLY9 3.8 30.0 1.0
O4 A:SO4204 3.9 98.7 1.0
C A:PRO8 4.0 28.9 1.0
C20 A:EXJ201 4.0 36.6 1.0
C16 A:EXJ201 4.0 36.6 1.0
CB A:PRO8 4.1 25.2 1.0
CE A:MET74 4.1 30.4 1.0
O A:GLY9 4.2 28.9 1.0
O2 A:SO4204 4.2 98.0 1.0
CZ A:PHE70 4.4 25.6 1.0
O A:PRO8 4.4 27.9 1.0
CB A:ALA37 4.4 29.0 1.0
N A:THR10 4.5 26.6 1.0
S A:SO4204 4.5 98.1 1.0
C21 A:EXJ201 4.5 36.7 1.0
CA A:PRO8 4.6 23.8 1.0
O1 A:SO4204 4.6 96.7 1.0
CG A:PRO8 4.9 27.9 1.0
NH1 A:ARG88 4.9 28.6 1.0
CE1 A:PHE70 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in 6chl

Go back to Chlorine Binding Sites List in 6chl
Chlorine binding site 2 out of 2 in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with (R)-3- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)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- (3-Chlorophenyl)-3-((5-Methyl-7-Oxo-4,7-Dihydro-[1,2,4]Triazolo[1,5- A]Pyrimidin-2-Yl)Amino)Propanenitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:62.8
occ:1.00
 CL B:EXJ201 0.0 62.8 1.0
C18 B:EXJ201 1.7 59.8 1.0
C17 B:EXJ201 2.7 57.2 1.0
C19 B:EXJ201 2.7 58.0 1.0
CE B:MET74 3.3 45.5 1.0
O3 B:SO4204 3.5 66.7 1.0
N B:GLY9 3.5 25.3 1.0
CA B:GLY9 3.7 24.8 1.0
CB B:PRO8 3.8 25.3 1.0
C B:PRO8 3.9 28.7 1.0
C20 B:EXJ201 4.0 55.5 1.0
C16 B:EXJ201 4.0 55.4 1.0
CB B:ALA37 4.1 30.0 1.0
CZ B:PHE70 4.1 22.7 1.0
O B:HOH366 4.1 62.3 1.0
SD B:MET74 4.2 47.7 1.0
C B:GLY9 4.2 28.4 1.0
NH1 B:ARG88 4.3 65.7 1.0
O B:PRO8 4.4 28.6 1.0
O B:GLY9 4.5 29.3 1.0
CA B:PRO8 4.5 23.5 1.0
C21 B:EXJ201 4.5 54.5 1.0
CG B:PRO8 4.5 29.3 1.0
S B:SO4204 4.8 63.7 1.0
CE1 B:PHE70 4.8 22.0 1.0
CB B:MET74 4.9 36.1 1.0
N B:THR10 4.9 23.9 1.0
CE2 B:PHE70 5.0 24.8 1.0

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 23:31:17 2024

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