Chlorine in PDB 7b1u: Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine, PDB code: 7b1u was solved by M.Gardonyi, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.46 / 1.59
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.418, 57.418, 159.222, 90, 90, 120
R / Rfree (%)	19.3 / 22.3

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine (pdb code 7b1u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine, PDB code: 7b1u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine


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 A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.9 occ:1.00 O A:HOH389 3.1 62.0 1.0 N A:LEU121 3.2 31.6 1.0 C A:ALA119 3.4 32.8 1.0 CA A:ALA119 3.4 27.9 1.0 CB A:LEU121 3.5 35.6 1.0 N A:LYS122 3.6 27.8 1.0 N A:PRO120 3.6 30.3 1.0 CA A:LEU121 3.8 30.1 1.0 CB A:ALA119 3.8 25.9 1.0 O A:ALA119 3.8 29.4 1.0 CD A:PRO120 3.9 30.7 1.0 CG A:LEU121 4.0 38.1 1.0 CG A:LYS122 4.1 30.6 1.0 C A:LEU121 4.2 28.1 1.0 C A:PRO120 4.3 28.4 1.0 CA A:PRO120 4.5 27.2 1.0 CD1 A:LEU121 4.5 40.3 1.0 CB A:LYS122 4.6 23.4 1.0 CG A:PRO120 4.6 29.1 1.0 CA A:LYS122 4.7 24.8 1.0 CD A:LYS122 4.8 35.6 1.0 N A:ALA119 4.8 27.2 1.0 CE A:LYS122 4.8 39.4 1.0 O A:LYS118 4.9 35.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine


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 A Shortened Ipgc Variant in Complex with 3-(3,4- Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2,4]Triazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:34.2 occ:1.00 O B:HOH332 2.7 36.5 1.0 OG B:SER134 2.9 33.2 1.0 N B:TYR104 3.1 26.3 1.0 O B:HOH312 3.1 38.9 1.0 CB B:TYR104 3.7 25.0 1.0 CB B:SER134 3.9 29.5 1.0 CA B:TYR104 3.9 24.4 1.0 OD1 B:ASP103 3.9 33.4 1.0 O B:ASN102 4.0 39.5 1.0 C B:ASP103 4.0 33.3 1.0 CA B:ASP103 4.0 34.7 1.0 CB B:ASP136 4.0 29.1 1.0 CD2 B:TYR104 4.0 26.9 1.0 CD2 B:LEU139 4.3 29.9 1.0 CA B:SER134 4.3 28.5 1.0 CG B:TYR104 4.4 25.4 1.0 N B:THR105 4.5 24.5 1.0 C B:TYR104 4.5 24.2 1.0 O B:HOH304 4.5 41.1 1.0 N B:ASN135 4.5 32.0 1.0 N B:ASP136 4.6 31.3 1.0 CG B:ASP103 4.8 37.6 1.0 C B:ASN102 4.8 44.1 1.0 OD1 B:ASP136 4.9 31.7 1.0 N B:ASP103 4.9 35.5 1.0 CA B:ASP136 5.0 29.5 1.0 C B:SER134 5.0 26.8 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with 3-(3,4-Difluorophenyl)-1H,4H,6H,7H-Imidazo[2,1-C][1,2, 4]Triazine To Be Published.