Chlorine in PDB 5hsv: X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution

All present enzymatic activity of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution:
5.2.1.8;

The structure of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution, PDB code: 5hsv was solved by M.Dujardin, J.Bouckaert, P.Rucktooa, X.Hanoulle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.25 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.904, 68.443, 71.952, 115.12, 103.17, 93.96
R / Rfree (%)	16.6 / 19

The binding sites of Chlorine atom in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution (pdb code 5hsv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution, PDB code: 5hsv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.9 occ:1.00 O A:HOH309 3.2 40.9 1.0 N A:GLN163 3.3 30.0 1.0 CA A:GLY162 3.7 26.0 1.0 CG2 A:THR41 3.8 25.5 1.0 CB A:THR41 3.9 25.6 1.0 C A:GLY162 4.0 27.6 1.0 CA A:THR41 4.1 23.9 1.0 CA A:GLN163 4.4 32.0 1.0 CB A:GLN163 4.4 33.8 1.0 O A:GLN163 4.4 34.6 1.0 O A:THR41 4.6 27.1 1.0 O A:CYS161 4.8 26.9 1.0 C A:THR41 4.9 26.2 1.0 C A:GLN163 4.9 39.5 1.0 N A:GLY162 5.0 24.5 1.0

Chlorine binding site 2 out of 4 in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:59.4 occ:1.00 O B:HOH360 2.8 27.9 1.0 C B:GLY18 2.9 35.9 1.0 OD1 B:ASP9 3.0 35.4 1.0 N B:ARG19 3.0 36.3 1.0 CA B:GLY18 3.2 39.2 1.0 O B:GLY18 3.3 34.0 1.0 CG B:ASP9 3.5 29.4 1.0 CA B:ARG19 3.6 31.3 1.0 CB B:ARG19 3.6 34.9 1.0 CB B:ASP9 3.7 28.8 1.0 N B:GLY18 3.9 37.8 1.0 CA B:ASP9 3.9 26.3 1.0 OD2 B:ASP9 4.4 38.6 1.0 N B:ILE10 4.6 24.9 1.0 C B:ASP9 4.6 26.3 1.0 NE B:ARG19 4.8 34.5 1.0 CG B:ARG19 4.8 33.2 1.0 C B:LEU17 5.0 41.1 1.0

Chlorine binding site 3 out of 4 in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:46.1 occ:1.00 N B:LYS91 3.3 30.9 1.0 CE A:LYS155 3.8 75.2 1.0 CA B:LEU90 3.9 30.2 1.0 CD2 B:LEU90 3.9 40.7 1.0 CB B:LYS91 4.1 34.7 1.0 CG2 B:THR93 4.1 48.0 1.0 C B:LEU90 4.1 29.3 1.0 CA B:LYS91 4.2 30.6 1.0 CG B:LYS91 4.3 38.2 1.0 O B:LYS91 4.4 28.4 1.0 NZ A:LYS155 4.5 81.3 1.0 CB B:LEU90 4.5 30.4 1.0 O B:ILE89 4.5 36.1 1.0 C B:LYS91 4.7 28.0 1.0 CG B:LEU90 4.9 34.1 1.0

Chlorine binding site 4 out of 4 in the X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of A Cypa-Alisporivir Complex at 1.5 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:27.7 occ:1.00 N C:SER110 3.2 15.5 1.0 O C:HOH307 3.3 30.6 1.0 O C:HOH314 3.4 19.2 1.0 O C:GLY74 3.5 36.9 1.0 N C:GLN111 3.5 13.4 1.0 CA C:GLY109 3.6 18.1 1.0 CG C:GLN111 3.7 13.9 1.0 NE2 C:GLN111 3.7 18.2 1.0 NZ C:LYS82 3.8 51.1 1.0 CB C:GLN111 3.9 12.1 1.0 C C:GLY109 3.9 18.2 1.0 CA C:GLY75 3.9 32.0 1.0 N C:GLY109 4.0 16.1 1.0 OG C:SER110 4.1 17.6 1.0 C C:GLY75 4.1 28.0 1.0 CD C:GLN111 4.1 15.4 1.0 CE C:LYS82 4.2 45.5 1.0 CA C:SER110 4.2 16.3 1.0 CA C:GLN111 4.3 12.5 1.0 C C:SER110 4.3 14.2 1.0 C C:GLY74 4.4 29.9 1.0 O C:GLY75 4.4 29.5 1.0 CG G:ABA2 4.5 16.1 1.0 O G:HOH104 4.5 32.7 1.0 N C:LYS76 4.6 25.2 1.0 O C:HOH371 4.6 33.6 1.0 N C:GLY75 4.7 29.2 1.0 CB C:SER110 4.7 16.5 1.0 CB G:ABA2 4.8 15.4 1.0 CD C:LYS82 4.9 39.0 1.0

M.Dujardin, J.Bouckaert, P.Rucktooa, X.Hanoulle. X-Ray Structure of Alisporivir in Complex with Cyclophilin A at 1.5 Angstrom Resolution. Acta Crystallogr F Struct V. 74 583 2018BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 30198892
DOI: 10.1107/S2053230X18010415