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Chlorine in PDB 6ccq: Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol

Enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol

All present enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol:
2.7.7.3;

Protein crystallography data

The structure of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol, PDB code: 6ccq 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) 38.96 / 1.92
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 134.972, 134.972, 134.972, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol (pdb code 6ccq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol, PDB code: 6ccq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ccq

Go back to Chlorine Binding Sites List in 6ccq
Chlorine binding site 1 out of 2 in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:77.2
occ:1.00
 CL A:EX7201 0.0 77.2 1.0
C12 A:EX7201 1.7 74.4 1.0
C13 A:EX7201 2.7 71.3 1.0
C11 A:EX7201 2.7 74.1 1.0
O3 A:SO4205 3.4 67.6 1.0
N A:GLY9 3.5 27.1 1.0
CE A:MET74 3.5 40.2 0.4
CA A:GLY9 3.6 27.1 1.0
C A:PRO8 3.8 29.8 1.0
CB A:PRO8 3.8 29.1 1.0
NH1 A:ARG88 3.9 45.1 1.0
C10 A:EX7201 4.0 72.9 1.0
C8 A:EX7201 4.0 69.1 1.0
CB A:ALA37 4.1 30.1 1.0
C A:GLY9 4.1 30.1 1.0
O A:PRO8 4.1 29.0 1.0
CZ A:PHE70 4.4 31.7 1.0
O A:GLY9 4.4 29.4 1.0
CA A:PRO8 4.4 27.6 1.0
C9 A:EX7201 4.5 70.8 1.0
CG A:PRO8 4.5 33.5 1.0
CG A:MET74 4.6 37.4 0.6
SD A:MET74 4.6 42.0 0.4
S A:SO4205 4.7 64.0 1.0
CG A:MET74 4.7 38.0 0.4
N A:THR10 4.8 27.5 1.0
O4 A:SO4205 4.9 60.9 1.0
CZ A:ARG88 5.0 62.5 1.0

Chlorine binding site 2 out of 2 in 6ccq

Go back to Chlorine Binding Sites List in 6ccq
Chlorine binding site 2 out of 2 in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 2-(3-Chlorophenethyl)-1H- Benzo[D]Imidazol-4-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:59.9
occ:1.00
 CL B:EX7201 0.0 59.9 1.0
C12 B:EX7201 1.7 64.0 1.0
C13 B:EX7201 2.7 63.8 1.0
C11 B:EX7201 2.7 66.9 1.0
N B:GLY9 3.3 28.0 1.0
CA B:GLY9 3.6 28.7 1.0
CB B:PRO8 3.7 28.3 1.0
C B:PRO8 3.8 31.7 1.0
CZ B:PHE70 3.9 29.6 1.0
C10 B:EX7201 4.0 68.2 1.0
C B:GLY9 4.0 34.0 1.0
C8 B:EX7201 4.0 65.7 1.0
CE B:MET74 4.1 38.5 0.5
CB B:ALA37 4.1 40.0 1.0
O B:GLY9 4.2 33.0 1.0
O B:PRO8 4.3 31.5 1.0
CA B:PRO8 4.3 26.8 1.0
CG B:PRO8 4.4 32.3 1.0
C9 B:EX7201 4.5 67.9 1.0
SD B:MET74 4.5 40.6 0.5
CE1 B:PHE70 4.6 29.7 1.0
CB B:MET74 4.6 35.4 0.5
O B:HOH378 4.6 62.9 1.0
CG B:MET74 4.7 31.1 0.5
CB B:MET74 4.8 30.9 0.5
N B:THR10 4.8 32.4 1.0
CE2 B:PHE70 4.9 33.4 1.0

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: Fri Jul 26 23:25:53 2024

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