Chlorine in PDB 7cmf: Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor)

The structure of Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor), PDB code: 7cmf was solved by A.Senoo, S.Ito, G.Ueno, S.Nagatoishi, K.Tsumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.85 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.311, 40.764, 72.567, 90, 97.39, 90
R / Rfree (%)	24.5 / 28.3

The structure of Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor) also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor) (pdb code 7cmf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor), PDB code: 7cmf:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human P-Cadherin REC12 (Monomer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:77.9 occ:1.00 CL A:G60305 0.0 77.9 1.0 C9 A:G60305 1.8 74.3 1.0 C11 A:G60305 2.8 73.5 1.0 C8 A:G60305 2.8 72.2 1.0 H111 A:G60305 2.8 89.1 1.0 H81 A:G60305 2.9 87.5 1.0 C12 A:G60305 4.1 72.8 1.0 C7 A:G60305 4.1 72.0 1.0 C13 A:G60305 4.6 70.8 1.0 H121 A:G60305 4.8 88.2 1.0

A.Senoo, S.Ito, S.Nagatoishi, Y.Saito, G.Ueno, D.Kuroda, K.Yoshida, T.Tashima, S.Kudo, S.Sando, K.Tsumoto. Regulation of Cadherin Dimerization By Chemical Fragments As A Trigger to Inhibit Cell Adhesion Commun Biol V. 4 1041 2021.
ISSN: ESSN 2399-3642
DOI: 10.1038/S42003-021-02575-3