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Chlorine 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:

Potassium (K) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 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 3-(4-Chlorophenyl)-6-Methoxy-4,5- Dimethylpyridazine, PDB code: 6b7d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6b7d

Go back to Chlorine Binding Sites List in 6b7d
Chlorine 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 Chlorine with other atoms in the Cl 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
A:Cl201

b:59.0
occ:0.07
 CL1 A:CWG201 0.0 59.0 0.1
O15 A:CWG201 0.5 58.8 0.9
C17 A:CWG201 1.6 58.5 0.9
C14 A:CWG201 1.8 59.4 0.1
C12 A:CWG201 1.8 59.0 0.9
C7 A:CWG201 2.6 59.9 0.9
C13 A:CWG201 2.7 60.4 0.9
C10 A:CWG201 2.7 59.5 0.1
C11 A:CWG201 2.8 60.0 0.1
N9 A:CWG201 2.9 59.3 0.9
CD1 A:LEU102 3.3 36.7 1.0
CG A:MET105 4.0 17.9 1.0
C3 A:CWG201 4.0 61.0 0.9
C5 A:CWG201 4.0 60.2 0.1
C6 A:CWG201 4.0 60.7 0.1
N4 A:CWG201 4.1 60.0 0.9
O A:HOH342 4.5 19.7 1.0
CB A:MET105 4.5 16.9 1.0
OD1 A:ASN106 4.5 21.9 1.0
C2 A:CWG201 4.6 60.8 0.1
C1 A:CWG201 4.6 60.9 0.9
CG A:LEU102 4.7 34.3 1.0
CD1 A:LEU73 4.9 17.8 1.0
CD1 A:LEU109 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in 6b7d

Go back to Chlorine Binding Sites List in 6b7d
Chlorine 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 Chlorine with other atoms in the Cl 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
A:Cl201

b:60.6
occ:0.93
 CL1 A:CWG201 0.0 60.6 0.9
C17 A:CWG201 0.6 60.9 0.1
O15 A:CWG201 1.0 61.0 0.1
C14 A:CWG201 1.8 60.8 0.9
C12 A:CWG201 2.0 60.8 0.1
C7 A:CWG201 2.7 60.9 0.1
C11 A:CWG201 2.7 61.1 0.9
C10 A:CWG201 2.7 60.4 0.9
C13 A:CWG201 2.8 61.0 0.1
N9 A:CWG201 3.1 60.6 0.1
O A:PHE70 3.4 21.3 1.0
O A:SER71 3.6 24.8 1.0
CA A:SER71 3.6 24.1 1.0
O A:ASP72 3.6 25.6 1.0
CB A:ALA37 3.6 20.6 1.0
C A:SER71 3.7 25.1 1.0
N A:ALA38 3.7 32.6 1.0
CE2 A:PHE70 3.8 18.3 1.0
CA A:ALA37 3.8 20.8 1.0
C3 A:CWG201 4.0 61.0 0.1
C6 A:CWG201 4.0 61.1 0.9
C5 A:CWG201 4.0 60.5 0.9
CD2 A:PHE70 4.0 19.4 1.0
C A:PHE70 4.1 20.9 1.0
N A:SER39 4.1 57.2 1.0
C A:ALA37 4.2 27.4 1.0
N A:SER71 4.2 21.1 1.0
CZ A:PHE70 4.3 19.2 1.0
N4 A:CWG201 4.3 60.6 0.1
N A:ASP72 4.4 22.4 1.0
C2 A:CWG201 4.5 60.8 0.9
C A:ASP72 4.6 28.1 1.0
C1 A:CWG201 4.7 60.9 0.1
CA A:ALA38 4.7 39.6 1.0
CG A:PHE70 4.7 17.6 1.0
CB A:SER39 4.8 64.4 1.0
CB A:ALA38 4.8 39.6 1.0
CB A:SER71 4.8 26.9 1.0
CE1 A:PHE70 4.9 17.1 1.0
C A:ALA38 4.9 51.5 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: Fri Jul 26 22:35:08 2024

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