Chlorine in PDB 5not: Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-Amine

All present enzymatic activity of Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-Amine:
5.2.1.8;

The structure of Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-Amine, PDB code: 5not 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)	45.99 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.480, 54.400, 86.130, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 18.3

The binding sites of Chlorine atom in the Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-Amine (pdb code 5not). 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 4-Chloropyrimidin-5-Amine, PDB code: 5not:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-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 4-Chloropyrimidin-5-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:31.7 occ:1.00 CL A:938201 0.0 31.7 1.0 C3 A:938201 1.7 33.1 1.0 N2 A:938201 2.7 31.1 1.0 C A:938201 2.7 36.6 1.0 O A:ASN106 2.9 14.8 1.0 N A:938201 3.0 35.2 1.0 C A:PHE83 3.4 12.3 1.0 CA A:PHE83 3.5 13.2 1.0 N A:GLU84 3.6 13.2 1.0 O A:HOH311 3.7 29.9 1.0 O A:PHE83 3.7 12.9 1.0 N A:PHE83 3.7 13.6 1.0 CG A:LYS82 3.8 25.3 1.0 C A:ASN106 3.9 13.2 1.0 C A:LYS82 3.9 14.9 1.0 C2 A:938201 3.9 34.8 1.0 O A:LYS82 3.9 17.7 1.0 C1 A:938201 4.0 38.4 1.0 CB A:ASN106 4.1 12.9 1.0 CA A:GLU84 4.1 13.5 1.0 CD A:LYS82 4.1 30.1 1.0 CB A:LYS82 4.3 21.2 1.0 N1 A:938201 4.4 41.0 1.0 CA A:ASN106 4.5 11.1 1.0 CE A:LYS82 4.5 39.5 1.0 CB A:GLU84 4.7 14.5 1.0 CA A:LYS82 4.8 16.5 1.0 N A:THR107 4.8 12.5 1.0 CB A:PHE83 4.9 14.2 1.0 OE1 A:GLU84 4.9 17.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Cyclophilin A in Complex with 4-Chloropyrimidin-5-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 4-Chloropyrimidin-5-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:31.3 occ:1.00 CL A:938202 0.0 31.3 1.0 C3 A:938202 1.7 25.1 1.0 N2 A:938202 2.7 28.9 1.0 C A:938202 2.7 26.6 1.0 N A:938202 3.0 34.9 1.0 NE2 A:GLN111 3.6 11.6 1.0 CA A:ASN102 3.6 12.6 1.0 N A:ASN102 3.7 11.5 1.0 C A:ALA101 3.8 11.4 1.0 O A:HOH325 3.8 23.2 1.0 O A:HOH330 3.8 13.5 1.0 O A:ALA101 3.9 12.5 1.0 O A:HOH396 3.9 14.7 1.0 C A:ASN102 3.9 13.8 1.0 C2 A:938202 3.9 32.3 1.0 CD A:GLN111 3.9 11.7 1.0 C1 A:938202 4.0 29.7 1.0 CB A:GLN111 4.0 10.5 1.0 CB A:ALA101 4.0 12.4 1.0 O A:ASN102 4.3 15.0 1.0 N A:ALA103 4.3 15.2 1.0 CG A:GLN111 4.3 11.3 1.0 N1 A:938202 4.4 32.4 1.0 OE1 A:GLN111 4.5 13.8 1.0 CA A:ALA101 4.6 10.6 1.0 O A:THR107 4.8 15.8 1.0 O A:GLY74 4.9 16.8 1.0 O A:GLY72 4.9 15.2 1.0 CB A:ALA103 5.0 20.3 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