Chlorine in PDB 5abw: Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases

All present enzymatic activity of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases:
3.4.21.37;

The structure of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases, PDB code: 5abw was solved by F.Vonnussbaum, V.M.Li, M.Schaefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.37 / 1.60
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	73.225, 73.225, 70.475, 90.00, 90.00, 120.00
R / Rfree (%)	15.8 / 19.4

The binding sites of Chlorine atom in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases (pdb code 5abw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases, PDB code: 5abw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:8.1 occ:1.00 CL A:WQQ1001 0.0 8.1 1.0 C11 A:WQQ1001 1.7 6.0 1.0 C12 A:WQQ1001 2.7 6.5 1.0 C10 A:WQQ1001 2.7 7.1 1.0 C A:ALA213 3.6 6.2 1.0 N A:SER214 3.6 6.7 1.0 CA A:SER195 3.6 6.3 1.0 C A:SER214 3.6 7.2 1.0 OG A:SER195 3.7 8.0 1.0 CB A:ALA213 3.7 5.8 1.0 N A:SER195 3.7 6.2 1.0 O A:ALA213 3.7 6.6 1.0 O A:SER214 3.8 7.7 1.0 N A:PHE215 3.8 6.3 1.0 C7 A:WQQ1001 4.0 7.7 1.0 C9 A:WQQ1001 4.0 7.9 1.0 CA A:SER214 4.0 6.6 1.0 CA A:ALA213 4.2 6.3 1.0 CA A:PHE215 4.2 5.9 1.0 CB A:SER195 4.2 5.7 1.0 CG2 A:VAL190 4.3 7.6 1.0 C A:ASP194 4.4 6.4 1.0 C8 A:WQQ1001 4.5 7.0 1.0 CE1 A:HIS57 4.5 7.6 1.0 C A:PHE215 4.7 6.9 1.0 O A:CYS191 4.7 5.8 1.0 NE2 A:HIS57 4.8 6.1 1.0 O A:ASP194 4.8 5.4 1.0 C A:SER195 4.9 4.7 1.0

Chlorine binding site 2 out of 4 in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1247 b:13.3 occ:1.00 O A:HOH2314 3.2 15.5 1.0 N A:GLY218 3.3 7.3 1.0 CA A:ARG217 3.7 6.7 1.0 C20 A:WQQ1001 4.0 12.2 1.0 C A:ARG217 4.0 7.6 1.0 CB A:ARG217 4.1 7.4 1.0 C26 A:WQQ1001 4.2 14.7 1.0 CA A:GLY218 4.3 8.7 1.0 CG A:ARG217 4.4 7.1 1.0 C21 A:WQQ1001 4.6 13.6 1.0 O A:VAL216 4.6 7.6 1.0 O A:HOH2161 4.7 34.7 1.0 N A:GLY219 4.8 9.0 1.0 N A:ARG217 4.9 7.1 1.0 N18 A:WQQ1001 5.0 8.9 1.0

Chlorine binding site 3 out of 4 in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1248 b:17.2 occ:1.00 O A:HOH2236 3.0 32.4 1.0 N A:ARG129 3.2 13.9 1.0 NH1 A:ARG128 3.4 16.2 1.0 CD A:ARG128 3.7 16.5 1.0 O A:ARG129 3.8 15.4 1.0 CA A:ARG128 3.8 13.0 1.0 C A:ARG128 4.0 13.3 1.0 CA A:ARG129 4.2 14.5 1.0 CZ A:ARG128 4.3 18.1 1.0 C A:ARG129 4.3 14.2 1.0 O A:GLY127 4.4 13.9 1.0 CG A:ARG128 4.4 14.5 1.0 NE A:ARG128 4.4 16.0 1.0 CB A:ARG129 4.4 14.7 1.0 CB A:ARG128 4.6 13.3 1.0 N A:ARG128 4.8 12.5 1.0

Chlorine binding site 4 out of 4 in the Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1249 b:15.8 occ:1.00 N A:ASN63 3.2 15.4 1.0 CA A:VAL62 3.7 16.1 1.0 CG1 A:VAL62 3.9 17.4 1.0 CB A:ASN63 4.0 16.4 1.0 C A:VAL62 4.0 16.0 1.0 CA A:ASN63 4.1 15.9 1.0 CD1 A:LEU35 4.2 13.1 1.0 CB A:VAL62 4.2 16.4 1.0 CD2 A:LEU35 4.3 15.5 1.0 CG2 A:VAL62 4.4 14.1 1.0 O A:ASN61 4.6 21.4 1.0 O A:ASN63 4.8 14.9 1.0 CG A:LEU35 4.9 14.1 1.0 C A:ASN63 4.9 15.6 1.0 N A:VAL62 4.9 17.4 1.0

F.Von Nussbaum, V.M.Li. Neutrophil Elastase Inhibitors For the Treatment of (Cardio)Pulmonary Diseases: Into Clinical Testing with Pre-Adaptive Pharmacophores. Bioorg. Med. Chem. Lett. V. 25 4370 2015.
ISSN: ESSN 1464-3405
PubMed: 26358162
DOI: 10.1016/J.BMCL.2015.08.049