Chlorine in PDB 7cme: Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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 MEC12 (X Dimer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor), PDB code: 7cme 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)	45.04 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.828, 99.113, 107.928, 90, 90, 90
R / Rfree (%)	20.9 / 24.9

The structure of Crystal Structure of Human P-Cadherin MEC12 (X Dimer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor) also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human P-Cadherin MEC12 (X Dimer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor) (pdb code 7cme). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human P-Cadherin MEC12 (X Dimer) in Complex with 2-(5-Chloro-2-Methyl-1H-Indol-3-Yl)Ethan-1-Amine (Inhibitor), PDB code: 7cme:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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 MEC12 (X Dimer) 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:Cl402 b:130.1 occ:0.80 CL A:G60402 0.0 130.1 0.8 C9 A:G60402 1.7 123.2 0.8 C11 A:G60402 2.7 121.2 0.8 C8 A:G60402 2.7 117.5 0.8 H111 A:G60402 2.8 145.3 0.8 H81 A:G60402 2.9 140.9 0.8 C12 A:G60402 4.0 120.0 0.8 C7 A:G60402 4.0 121.6 0.8 CD1 A:ILE97 4.2 61.4 1.0 C13 A:G60402 4.5 120.8 0.8 CG2 A:ILE97 4.5 50.2 1.0 H121 A:G60402 4.8 143.9 0.8 H51 A:G60402 5.0 109.9 0.8

Chlorine binding site 2 out of 3 in the Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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 2 of Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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:Cl403 b:150.6 occ:0.92 CL A:G60403 0.0 150.6 0.9 C9 A:G60403 1.7 138.6 0.9 C8 A:G60403 2.7 139.2 0.9 C11 A:G60403 2.7 121.3 0.9 H81 A:G60403 2.8 166.9 0.9 H111 A:G60403 2.8 145.5 0.9 O A:THR202 3.9 79.9 1.0 C7 A:G60403 4.0 134.5 0.9 C12 A:G60403 4.0 120.1 0.9 NZ A:LYS105 4.1 109.0 1.0 C13 A:G60403 4.5 129.6 0.9 H51 A:G60403 4.6 124.2 0.9 H121 A:G60403 4.8 144.0 0.9 C A:THR202 4.9 71.3 1.0 CB A:THR202 4.9 63.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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 3 of Crystal Structure of Human P-Cadherin MEC12 (X Dimer) 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:Cl404 b:127.4 occ:0.92 CL A:G60404 0.0 127.4 0.9 C9 A:G60404 1.7 124.4 0.9 C11 A:G60404 2.7 119.2 0.9 C8 A:G60404 2.7 123.2 0.9 H111 A:G60404 2.8 143.0 0.9 H81 A:G60404 2.8 147.7 0.9 C12 A:G60404 4.0 115.8 0.9 C7 A:G60404 4.0 119.3 0.9 CD1 B:ILE97 4.3 64.7 1.0 C13 A:G60404 4.4 122.7 0.9 OH B:TYR140 4.5 67.4 1.0 H121 A:G60404 4.8 138.9 0.9 CZ B:TYR140 4.9 64.8 1.0 CG2 B:ILE97 4.9 54.1 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