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Bromine in PDB 6ccm: Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One

Enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One

All present enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One:
2.7.7.3;

Protein crystallography data

The structure of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One, PDB code: 6ccm 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) 36.22 / 1.79
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 135.533, 135.533, 135.533, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One (pdb code 6ccm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One, PDB code: 6ccm:

Bromine binding site 1 out of 1 in 6ccm

Go back to Bromine Binding Sites List in 6ccm
Bromine binding site 1 out of 1 in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-((3-Bromobenzyl)Amino)-5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7(4H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:56.3
occ:1.00
 BR A:EXP201 0.0 56.3 1.0
C14 A:EXP201 1.8 54.8 1.0
C13 A:EXP201 2.8 52.5 1.0
C19 A:EXP201 2.8 55.0 1.0
N A:GLY9 3.5 19.8 1.0
CA A:GLY9 3.6 19.7 1.0
C A:PRO8 3.9 22.7 1.0
CE A:MET74 3.9 26.0 0.6
CB A:PRO8 4.0 20.1 1.0
C15 A:EXP201 4.1 52.3 1.0
C A:GLY9 4.1 24.0 1.0
C18 A:EXP201 4.2 54.6 1.0
O A:PRO8 4.3 21.8 1.0
CZ A:PHE70 4.3 23.2 1.0
O A:HOH396 4.5 48.3 1.0
CG A:PRO8 4.5 23.9 1.0
CA A:PRO8 4.5 18.7 1.0
O A:GLY9 4.5 22.5 1.0
CB A:ALA37 4.6 26.6 1.0
C20 A:EXP201 4.7 53.3 1.0
O A:HOH409 4.7 49.1 1.0
SD A:MET74 4.7 27.4 0.6
O A:HOH410 4.8 47.1 1.0
N A:THR10 4.8 21.1 0.5
N A:THR10 4.8 21.4 0.5
CG A:MET74 4.9 21.8 0.4
CE1 A:PHE70 4.9 22.3 1.0
NH1 A:ARG88 4.9 38.0 1.0
CB A:MET74 4.9 23.5 0.6

Reference:

R.J.Moreau, C.K.Skepper, B.A.Appleton, A.Blechschmidt, C.J.Balibar, B.M.Benton, J.E.Drumm, B.Y.Feng, M.Geng, C.Li, M.K.Lindvall, A.Lingel, Y.Lu, M.Mamo, W.Mergo, V.Polyakov, T.M.Smith, K.Takeoka, K.Uehara, L.Wang, J.R.Wei, A.H.Weiss, L.Xie, W.Xu, Q.Zhang, J.De Vicente. Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase From Gram-Negative Bacteria. J. Med. Chem. V. 61 3309 2018.
ISSN: ISSN 1520-4804
PubMed: 29498517
DOI: 10.1021/ACS.JMEDCHEM.7B01691
Page generated: Thu Jul 11 01:34:07 2024

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