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Chlorine in PDB 6chq: Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine

Enzymatic activity of Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine

All present enzymatic activity of Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine:
2.7.7.3;

Protein crystallography data

The structure of Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine, PDB code: 6chq 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) 42.43 / 1.79
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 134.189, 134.189, 134.189, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine (pdb code 6chq). 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 Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine, PDB code: 6chq:

Chlorine binding site 1 out of 1 in 6chq

Go back to Chlorine Binding Sites List in 6chq
Chlorine binding site 1 out of 1 in the Phosphopantetheine Adenylyltransferase (Coad) in Complex with 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine


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 2- Benzyl-N-(3-Chloro-4-Methylphenyl)-5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:43.6
occ:0.62
 CL A:F0V201 0.0 43.6 0.6
C6 A:F0V201 1.7 47.6 1.0
C5 A:F0V201 2.7 47.6 1.0
C1 A:F0V201 2.7 48.1 1.0
C A:F0V201 3.1 47.7 0.6
CE2 A:TYR98 3.4 47.2 1.0
CD2 A:TYR98 3.4 44.5 1.0
O A:TYR98 3.6 25.6 1.0
CZ A:TYR98 3.7 55.9 1.0
CB A:GLN101 3.8 27.4 1.0
CG A:TYR98 3.8 40.9 1.0
N A:LEU102 4.0 21.6 1.0
C4 A:F0V201 4.0 48.1 1.0
C2 A:F0V201 4.0 47.5 1.0
CE1 A:TYR98 4.1 45.8 1.0
CB A:LEU102 4.1 23.0 1.0
CD1 A:TYR98 4.2 43.5 1.0
CA A:LEU102 4.2 21.6 1.0
CD A:GLN101 4.3 48.2 1.0
NE2 A:GLN101 4.3 41.6 1.0
OH A:TYR98 4.4 61.3 1.0
OE1 A:GLN101 4.4 41.0 1.0
C A:TYR98 4.5 27.4 1.0
C3 A:F0V201 4.5 47.3 1.0
CA A:TYR98 4.5 29.8 1.0
C A:GLN101 4.6 26.1 1.0
CG A:GLN101 4.7 38.2 1.0
CB A:TYR98 4.7 33.9 1.0
CD1 A:LEU102 4.8 31.6 1.0
CA A:GLN101 4.8 24.1 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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