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Potassium in PDB 6b7d: Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine

Enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine

All present enzymatic activity of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine:
2.7.7.3;

Protein crystallography data

The structure of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine, PDB code: 6b7d was solved by A.W.Proudfoot, D.Bussiere, A.Lingel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.78 / 1.80
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 134.990, 134.990, 134.990, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 19.7

Other elements in 6b7d:

The structure of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine (pdb code 6b7d). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine, PDB code: 6b7d:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in 6b7d

Go back to Potassium Binding Sites List in 6b7d
Potassium binding site 1 out of 2 in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K206

b:47.3
occ:1.00
 O3 B:SO4204 2.6 57.0 1.0
O4 B:SO4202 2.7 28.6 1.0
O B:HOH388 3.0 20.5 1.0
N B:PHE11 3.3 15.8 1.0
O2 B:SO4202 3.5 38.8 1.0
N B:THR10 3.5 15.1 1.0
NE2 B:HIS18 3.6 18.8 1.0
S B:SO4202 3.6 34.4 1.0
S B:SO4204 3.9 62.0 1.0
CA B:PHE11 4.1 15.9 1.0
CE1 B:HIS18 4.1 18.5 1.0
CA B:THR10 4.1 15.8 1.0
C B:THR10 4.2 15.3 1.0
CB B:THR10 4.2 17.6 1.0
O1 B:SO4204 4.3 61.1 1.0
C B:GLY9 4.3 15.8 1.0
CA B:GLY9 4.4 16.1 1.0
CD2 B:HIS18 4.5 18.7 1.0
O2 B:SO4204 4.6 62.2 1.0
O1 B:SO4202 4.6 34.1 1.0
O3 B:SO4202 4.6 36.0 1.0
O B:HOH472 4.7 25.4 1.0
CD1 B:PHE11 4.7 16.1 1.0
O B:HOH419 4.7 41.5 0.9
CG B:PHE11 4.8 15.4 1.0
O4 B:SO4204 4.9 76.3 1.0
OG B:SER129 4.9 20.6 1.0
OG1 B:THR10 4.9 21.0 1.0

Potassium binding site 2 out of 2 in 6b7d

Go back to Potassium Binding Sites List in 6b7d
Potassium binding site 2 out of 2 in the Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of E.Coli Phosphopantetheine Adenylyltransferase (Ppat/Coad) in Complex with 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K207

b:63.5
occ:1.00
 O B:HOH380 3.8 30.8 1.0
CG1 B:ILE21 3.9 15.6 1.0
CA B:GLY89 4.0 18.7 1.0
CG B:PRO120 4.1 21.8 1.0
C B:GLY89 4.2 24.7 1.0
CD1 B:ILE21 4.4 14.0 1.0
CB B:PRO120 4.4 22.4 1.0
O B:GLY89 4.4 27.3 1.0
NH1 B:ARG91 4.5 49.4 1.0
CD B:PRO120 4.5 21.9 1.0
O B:GLY17 4.6 15.0 1.0
CB B:ARG91 4.6 50.3 1.0
N B:LEU90 4.7 23.1 1.0
CD B:ARG91 4.7 51.2 1.0
C B:GLY17 4.8 14.7 1.0
OH B:TYR7 4.8 15.5 1.0
CG B:ARG91 5.0 50.8 1.0
N B:GLY89 5.0 17.8 1.0
O B:HOH448 5.0 29.7 1.0

Reference:

A.Proudfoot, D.E.Bussiere, A.Lingel. High-Confidence Protein-Ligand Complex Modeling By uc(Nmr)-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc. V. 139 17824 2017.
ISSN: ESSN 1520-5126
PubMed: 29190085
DOI: 10.1021/JACS.7B07171
Page generated: Mon Aug 12 15:25:52 2024

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