Bromine in PDB 6gjn: Cyclophilin A Complexed with Tri-Vector Ligand 15.

All present enzymatic activity of Cyclophilin A Complexed with Tri-Vector Ligand 15.:
5.2.1.8;

The structure of Cyclophilin A Complexed with Tri-Vector Ligand 15., PDB code: 6gjn was solved by C.Georgiou, A.De Simone, M.D.Walkinshaw, J.Michel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.74 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.952, 53.348, 88.898, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.3

The binding sites of Bromine atom in the Cyclophilin A Complexed with Tri-Vector Ligand 15. (pdb code 6gjn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Cyclophilin A Complexed with Tri-Vector Ligand 15., PDB code: 6gjn:

Bromine binding site 1 out of 1 in the Cyclophilin A Complexed with Tri-Vector Ligand 15.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cyclophilin A Complexed with Tri-Vector Ligand 15. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:24.4 occ:1.00 BR A:F0Q201 0.0 24.4 1.0 C23 A:F0Q201 1.9 21.2 1.0 C22 A:F0Q201 2.8 17.2 1.0 C18 A:F0Q201 2.8 18.8 1.0 C17 A:F0Q201 3.1 17.8 1.0 C16 A:F0Q201 3.4 16.4 1.0 NH2 A:ARG55 3.6 21.7 1.0 CZ A:ARG55 3.6 20.2 1.0 NH1 A:ARG55 3.7 22.3 1.0 CE2 A:PHE60 4.0 11.8 1.0 O1 A:FMT203 4.0 17.6 1.0 C21 A:F0Q201 4.1 25.4 1.0 C19 A:F0Q201 4.1 19.8 1.0 NE A:ARG55 4.2 16.8 1.0 CD1 A:ILE57 4.3 12.8 1.0 C A:FMT203 4.6 21.6 1.0 N4 A:F0Q201 4.6 15.1 1.0 C20 A:F0Q201 4.6 22.1 1.0 CZ A:PHE60 4.6 12.7 1.0 CE A:MET61 4.8 14.2 1.0 C15 A:F0Q201 4.8 16.5 1.0 CD A:ARG55 4.9 17.7 1.0 CD2 A:PHE60 4.9 11.9 1.0

A.De Simone, C.Georgiou, H.Ioannidis, A.A.Gupta, J.Juarez-Jimenez, D.Doughty-Shenton, E.A.Blackburn, M.A.Wear, J.P.Richards, P.N.Barlow, N.Carragher, M.D.Walkinshaw, A.N.Hulme, J.Michel. A Computationally Designed Binding Mode Flip Leads to A Novel Class of Potent Tri-Vector Cyclophilin Inhibitors. Chem Sci V. 10 542 2019.
ISSN: ISSN 2041-6520
PubMed: 30746096
DOI: 10.1039/C8SC03831G