Chlorine in PDB 6au0: Crystal Structure of PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid

The structure of Crystal Structure of PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid, PDB code: 6au0 was solved by B.Nocek, M.Ruszkowski, A.Joachimiak, L.Berlicki, A.Yakunin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	93.42 / 2.10
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	109.355, 109.355, 179.737, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22

The binding sites of Chlorine atom in the Crystal Structure of PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid (pdb code 6au0). 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 PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid, PDB code: 6au0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid


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 PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:88.0 occ:1.00 CL1 A:BWJ401 0.0 88.0 1.0 C09 A:BWJ401 1.7 71.2 1.0 O A:ARG204 2.7 50.4 1.0 C08 A:BWJ401 2.7 70.3 1.0 C11 A:BWJ401 2.7 71.2 1.0 CB A:ARG208 3.1 55.6 1.0 C A:ARG204 3.1 50.8 1.0 N A:PHE205 3.5 49.9 1.0 CA A:PHE205 3.6 50.5 1.0 CD A:ARG208 3.7 57.6 1.0 NE A:ARG208 3.7 58.0 1.0 CG A:ARG208 3.9 57.3 1.0 C07 A:BWJ401 4.0 68.1 1.0 C12 A:BWJ401 4.0 73.5 1.0 CB A:ARG204 4.1 49.2 1.0 CA A:ARG204 4.1 50.7 1.0 CD1 A:PHE205 4.2 47.6 1.0 CZ A:ARG208 4.2 56.7 1.0 N A:ARG208 4.2 57.1 1.0 CA A:ARG208 4.2 56.6 1.0 C A:PHE205 4.3 53.9 1.0 O A:PHE205 4.3 54.8 1.0 C14 A:BWJ401 4.5 68.2 1.0 CB A:ALA78 4.6 47.1 1.0 O A:HOH518 4.7 63.8 1.0 NH1 A:ARG208 4.7 55.6 1.0 O A:HOH578 4.7 66.2 1.0 CB A:PHE205 4.8 49.7 1.0 NH2 A:ARG208 4.8 58.7 1.0 CG A:PHE205 4.9 48.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid


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 PPK2 (Class III) in Complex with Bisphosphonate Inhibitor (2-((3,5-Dichlorophenyl)Amino)Ethane-1,1-Diyl)Diphosphonic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:86.2 occ:1.00 CL2 A:BWJ401 0.0 86.2 1.0 C12 A:BWJ401 1.8 73.5 1.0 C11 A:BWJ401 2.8 71.2 1.0 C14 A:BWJ401 2.8 68.2 1.0 OD1 A:ASP222 3.2 88.9 1.0 O A:HOH615 3.3 74.2 1.0 CG A:ASP222 3.6 85.8 1.0 CE1 A:PHE205 3.8 48.6 1.0 CB A:ASP77 3.9 47.4 1.0 CB A:ASP222 4.0 82.0 1.0 C09 A:BWJ401 4.1 71.2 1.0 C07 A:BWJ401 4.1 68.1 1.0 OD2 A:ASP222 4.2 87.3 1.0 CG A:ASP77 4.2 49.9 1.0 CZ A:PHE205 4.4 49.6 1.0 O A:HOH591 4.4 62.5 1.0 C08 A:BWJ401 4.6 70.3 1.0 CE2 A:PHE218 4.6 65.8 1.0 CD1 A:PHE205 4.6 47.6 1.0 NH1 A:ARG208 4.6 55.6 1.0 OD2 A:ASP77 4.6 53.8 1.0 OD1 A:ASP77 4.7 52.4 1.0 CD2 A:PHE218 4.7 65.0 1.0 N A:ALA78 4.8 43.9 1.0 CA A:ASP77 4.9 44.8 1.0 O A:HOH614 4.9 71.2 1.0 C A:ASP77 5.0 44.5 1.0

B.Nocek, B.Nocek, M.Ruszkowski, A.Joachimiak, L.Berlicki, A.Yakunin. N/A N/A.