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

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

The structure of Structure of Cyclophilin A in Complex with 2-Chloropyridin-3-Amine, PDB code: 5nox 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)	38.47 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.780, 54.330, 87.620, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.9

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

Chlorine binding site 1 out of 2 in the Structure of Cyclophilin A in Complex with 2-Chloropyridin-3-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 2-Chloropyridin-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:51.2 occ:0.50 CL A:L97201 0.0 51.2 0.5 N1 A:L97201 1.5 29.3 0.5 C4 A:L97201 1.7 36.3 0.5 C3 A:L97201 1.9 33.0 0.5 O A:HOH473 2.1 52.1 1.0 N1 A:L97201 2.6 36.2 0.5 C A:L97201 2.7 39.6 0.5 C4 A:L97201 2.7 36.4 0.5 N A:L97201 2.9 42.5 0.5 O A:GLY72 3.3 16.4 1.0 C2 A:L97201 3.3 30.0 0.5 CL A:L97201 3.6 42.7 0.5 C A:L97201 3.8 36.0 0.5 C3 A:L97201 3.9 19.4 0.5 O A:HOH472 3.9 35.9 1.0 C1 A:L97201 4.0 37.7 0.5 CB A:ALA103 4.0 20.3 1.0 C1 A:L97201 4.0 29.8 0.5 O A:HOH369 4.1 31.8 1.0 O A:HOH396 4.2 33.0 1.0 CA A:THR73 4.3 15.3 1.0 C2 A:L97201 4.4 31.6 0.5 C A:GLY72 4.5 15.2 1.0 C A:THR73 4.6 15.8 1.0 NE2 A:GLN111 4.6 13.5 1.0 O A:HOH304 4.6 42.1 1.0 O A:THR73 4.6 18.6 1.0 N A:THR73 4.9 15.6 1.0

Chlorine binding site 2 out of 2 in the Structure of Cyclophilin A in Complex with 2-Chloropyridin-3-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 2-Chloropyridin-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:42.7 occ:0.50 CL A:L97201 0.0 42.7 0.5 N A:L97201 0.7 42.5 0.5 C4 A:L97201 1.7 36.4 0.5 C A:L97201 1.9 39.6 0.5 O A:HOH304 1.9 42.1 1.0 C1 A:L97201 2.6 37.7 0.5 N1 A:L97201 2.6 29.3 0.5 C A:L97201 2.7 36.0 0.5 N A:L97201 2.9 33.0 0.5 C4 A:L97201 3.0 36.3 0.5 CL A:L97201 3.6 51.2 0.5 O A:HOH309 3.9 33.1 1.0 C2 A:L97201 3.9 31.6 0.5 C3 A:L97201 3.9 33.0 0.5 O A:GLY74 3.9 16.5 1.0 O A:THR73 3.9 18.6 1.0 C1 A:L97201 4.0 29.8 0.5 N1 A:L97201 4.2 36.2 0.5 C A:THR73 4.3 15.8 1.0 C2 A:L97201 4.4 30.0 0.5 O A:HOH347 4.5 15.7 1.0 C A:GLY74 4.5 16.1 1.0 O A:HOH378 4.5 35.7 1.0 C3 A:L97201 4.5 19.4 0.5 N A:GLY74 4.6 13.5 1.0 NE2 A:GLN111 4.7 13.5 1.0 CA A:GLY74 4.7 14.3 1.0 O A:HOH473 4.7 52.1 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