Chlorine in PDB 5noq: Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine

All present enzymatic activity of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine:
5.2.1.8;

The structure of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine, PDB code: 5noq was solved by C.Georgiou, I.W.Mcnae, H.Ioannidis, M.Julien, M.D.Walkinshaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.65 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.180, 53.880, 85.910, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.6

The binding sites of Chlorine atom in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine (pdb code 5noq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine, PDB code: 5noq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:44.8 occ:0.50 CL A:93E201 0.0 44.8 0.5 C3 A:93E201 0.9 30.4 0.5 C4 A:93E201 1.7 33.0 0.5 C2 A:93E201 1.8 31.1 0.5 C4 A:93E201 2.1 32.3 0.5 C A:93E201 2.7 38.2 0.5 C3 A:93E201 2.7 28.2 0.5 N A:93E201 2.9 41.8 0.5 C1 A:93E201 3.0 32.2 0.5 CL A:93E201 3.1 48.6 0.5 C A:93E201 3.2 27.7 0.5 O A:GLY72 3.4 15.9 1.0 N1 A:93E201 3.6 28.3 0.5 CA A:THR73 3.9 14.8 1.0 N1 A:93E201 4.0 38.2 0.5 C2 A:93E201 4.0 24.0 0.5 CB A:ALA103 4.0 18.8 1.0 O A:THR73 4.2 17.3 1.0 C A:THR73 4.2 15.7 1.0 N A:93E201 4.4 24.2 0.5 C A:GLY72 4.4 16.9 1.0 C1 A:93E201 4.5 30.1 0.5 O A:HOH320 4.5 25.8 1.0 O A:HOH308 4.6 33.8 1.0 NE2 A:GLN111 4.7 14.5 1.0 N A:THR73 4.7 15.7 1.0 CB A:THR73 4.9 16.4 1.0

Chlorine binding site 2 out of 4 in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:48.6 occ:0.50 CL A:93E201 0.0 48.6 0.5 C A:93E201 0.7 38.2 0.5 N A:93E201 0.8 41.8 0.5 N1 A:93E201 1.6 38.2 0.5 C4 A:93E201 1.7 32.3 0.5 C4 A:93E201 2.0 33.0 0.5 C A:93E201 2.7 27.7 0.5 C3 A:93E201 2.7 30.4 0.5 C1 A:93E201 2.8 30.1 0.5 N A:93E201 2.9 24.2 0.5 CL A:93E201 3.1 44.8 0.5 O A:HOH303 3.1 36.6 1.0 C3 A:93E201 3.1 28.2 0.5 O A:HOH308 3.3 33.8 1.0 O A:GLY74 3.3 16.7 1.0 C2 A:93E201 3.4 24.0 0.5 NE2 A:GLN111 3.7 14.5 1.0 O A:HOH387 3.8 15.1 1.0 N1 A:93E201 4.0 28.3 0.5 C2 A:93E201 4.0 31.1 0.5 O A:THR73 4.0 17.3 1.0 O A:HOH319 4.1 29.7 1.0 C A:GLY74 4.1 15.6 1.0 C A:THR73 4.1 15.7 1.0 N A:GLY74 4.3 13.5 1.0 C1 A:93E201 4.5 32.2 0.5 CA A:GLY74 4.5 14.2 1.0 O A:GLY72 4.6 15.9 1.0 CE A:LYS82 4.8 49.2 1.0 CD A:GLN111 4.8 14.9 1.0 NZ A:LYS82 4.8 52.7 1.0 CA A:THR73 4.9 14.8 1.0

Chlorine binding site 3 out of 4 in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:26.9 occ:0.80 CL A:93E202 0.0 26.9 0.8 N A:93E202 0.3 24.4 0.2 C A:93E202 1.7 24.9 0.2 C4 A:93E202 1.7 28.6 0.8 C4 A:93E202 2.6 25.7 0.2 N1 A:93E202 2.6 26.0 0.2 C A:93E202 2.7 33.8 0.8 C3 A:93E202 2.7 30.7 0.8 O A:ASN106 2.9 14.9 1.0 N A:93E202 2.9 30.3 0.8 CL A:93E202 3.0 26.5 0.2 C A:PHE83 3.5 15.3 1.0 CA A:PHE83 3.6 12.9 1.0 O A:HOH342 3.6 29.4 1.0 N A:GLU84 3.6 14.0 1.0 N A:PHE83 3.8 13.8 1.0 O A:PHE83 3.9 14.8 1.0 C1 A:93E202 3.9 25.4 0.2 C3 A:93E202 3.9 25.6 0.2 O A:LYS82 3.9 18.4 1.0 C A:ASN106 3.9 13.0 1.0 N1 A:93E202 4.0 36.6 0.8 C A:LYS82 4.0 16.9 1.0 C2 A:93E202 4.0 29.3 0.8 CB A:ASN106 4.1 13.9 1.0 CA A:GLU84 4.1 13.1 1.0 CB A:LYS82 4.3 23.9 1.0 C2 A:93E202 4.4 26.8 0.2 C1 A:93E202 4.5 38.5 0.8 CA A:ASN106 4.5 12.1 1.0 CB A:GLU84 4.6 14.7 1.0 CA A:LYS82 4.8 20.8 1.0 OE1 A:GLU84 4.9 17.5 1.0 N A:THR107 4.9 14.0 1.0 CB A:PHE83 4.9 15.9 1.0

Chlorine binding site 4 out of 4 in the Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Cyclophilin A in Complex with 3-Chloropyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:26.5 occ:0.20 CL A:93E202 0.0 26.5 0.2 C3 A:93E202 1.3 30.7 0.8 C4 A:93E202 1.7 25.7 0.2 C2 A:93E202 2.2 29.3 0.8 C4 A:93E202 2.3 28.6 0.8 C A:93E202 2.7 24.9 0.2 C3 A:93E202 2.7 25.6 0.2 O A:HOH356 2.8 23.8 1.0 OE1 A:GLU84 2.8 17.5 1.0 N A:93E202 2.9 24.4 0.2 CL A:93E202 3.0 26.9 0.8 O A:HOH394 3.2 23.6 1.0 N A:GLU84 3.4 14.0 1.0 CA A:PHE83 3.5 12.9 1.0 C1 A:93E202 3.5 38.5 0.8 C A:93E202 3.6 33.8 0.8 O A:LYS82 3.9 18.4 1.0 C A:PHE83 3.9 15.3 1.0 CD A:GLU84 3.9 16.7 1.0 N1 A:93E202 4.0 26.0 0.2 C2 A:93E202 4.0 26.8 0.2 CB A:PHE83 4.0 15.9 1.0 N1 A:93E202 4.0 36.6 0.8 O A:HOH444 4.1 31.6 1.0 CB A:GLU84 4.3 14.7 1.0 CA A:GLU84 4.4 13.1 1.0 C1 A:93E202 4.5 25.4 0.2 N A:PHE83 4.5 13.8 1.0 C A:LYS82 4.6 16.9 1.0 N A:93E202 4.7 30.3 0.8 CG A:GLU84 4.7 16.5 1.0 OE2 A:GLU84 4.8 19.7 1.0 O A:PHE83 5.0 14.8 1.0

C.Georgiou, I.Mcnae, M.Wear, H.Ioannidis, J.Michel, M.Walkinshaw. Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol. V. 429 2556 2017.
ISSN: ESSN 1089-8638
PubMed: 28673552
DOI: 10.1016/J.JMB.2017.06.016