Chlorine in PDB 7o6s: Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine, PDB code: 7o6s 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)	47.62 / 1.58
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.63, 57.63, 159.184, 90, 90, 120
R / Rfree (%)	19 / 22.5

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine (pdb code 7o6s). 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 A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine, PDB code: 7o6s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine


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 N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.8 occ:1.00 H A:LEU121 2.5 34.7 1.0 HB2 A:LEU121 2.6 33.6 1.0 H A:LYS122 2.7 32.5 0.5 H A:LYS122 2.7 32.5 0.6 HG3 A:LYS122 2.7 28.5 0.6 HA A:ALA119 2.8 28.5 1.0 HB1 A:ALA119 3.0 26.3 1.0 N A:LEU121 3.2 28.9 1.0 HG3 A:LYS122 3.2 28.6 0.5 C A:ALA119 3.3 23.1 1.0 CA A:ALA119 3.4 23.8 1.0 HD2 A:PRO120 3.4 30.1 1.0 CB A:LEU121 3.5 28.0 1.0 N A:LYS122 3.5 27.1 0.5 N A:LYS122 3.5 27.1 0.6 HE3 A:LYS122 3.5 30.6 0.6 N A:PRO120 3.6 24.4 1.0 CB A:ALA119 3.6 21.9 1.0 CG A:LYS122 3.7 23.8 0.6 O A:ALA119 3.8 22.0 1.0 CA A:LEU121 3.8 27.9 1.0 HG A:LEU121 3.8 35.1 1.0 HD12 A:LEU121 4.0 35.2 1.0 CD A:PRO120 4.0 25.1 1.0 HB2 A:ALA119 4.1 26.3 1.0 HB2 A:LYS122 4.1 27.5 0.5 C A:LEU121 4.1 26.6 1.0 CG A:LYS122 4.1 23.8 0.5 CG A:LEU121 4.1 29.3 1.0 HG2 A:LYS122 4.1 28.5 0.6 HB3 A:LEU121 4.2 33.6 1.0 C A:PRO120 4.2 23.0 1.0 HG2 A:PRO120 4.3 30.1 1.0 HB2 A:LYS122 4.4 27.5 0.6 HB3 A:ALA119 4.4 26.3 1.0 CE A:LYS122 4.4 25.4 0.6 HE2 A:LYS122 4.4 29.8 0.5 HG2 A:LYS122 4.4 28.6 0.5 CB A:LYS122 4.4 22.9 0.5 CB A:LYS122 4.5 22.9 0.6 CD A:LYS122 4.5 23.8 0.6 CA A:PRO120 4.5 23.8 1.0 CD1 A:LEU121 4.6 29.3 1.0 HD2 A:LYS122 4.6 28.6 0.6 CA A:LYS122 4.6 24.4 0.5 CA A:LYS122 4.6 24.4 0.6 HZ3 A:LYS122 4.6 32.5 0.5 HA A:LEU121 4.7 33.5 1.0 CG A:PRO120 4.7 25.1 1.0 N A:ALA119 4.7 24.1 1.0 HD3 A:PRO120 4.7 30.1 1.0 HE2 A:LYS122 4.8 30.6 0.6 O A:LYS118 4.9 29.9 1.0 H A:ALA123 5.0 24.2 0.6 H A:ALA123 5.0 24.2 0.5

Chlorine binding site 2 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine


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 N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:38.0 occ:1.00 H A:GLN88 2.3 30.2 1.0 O A:HOH382 2.9 24.0 1.0 H A:GLN87 2.9 28.0 1.0 HB3 A:GLN85 2.9 33.2 1.0 HA A:GLN85 3.0 28.7 1.0 HB3 A:GLN87 3.0 31.2 1.0 N A:GLN88 3.1 25.1 1.0 CG A:GLN88 3.1 25.6 1.0 C A:GLN85 3.3 21.4 1.0 HB2 A:GLN88 3.3 27.9 1.0 CA A:GLN85 3.4 23.9 1.0 N A:GLN87 3.4 23.3 1.0 CB A:GLN85 3.6 27.6 1.0 O A:GLN85 3.6 20.6 1.0 CB A:GLN88 3.6 23.2 1.0 N A:PHE86 3.6 23.9 1.0 H A:PHE86 3.7 28.7 1.0 CB A:GLN87 3.8 26.0 1.0 CA A:GLN87 3.9 23.5 1.0 C A:GLN87 4.0 22.3 1.0 CA A:GLN88 4.0 22.8 1.0 HG2 A:GLN85 4.1 35.2 1.0 HB2 A:GLN87 4.1 31.2 1.0 HB2 A:GLN85 4.3 33.2 1.0 C A:PHE86 4.3 21.9 1.0 CG A:GLN85 4.5 29.4 1.0 HA A:GLN88 4.5 27.3 1.0 HB3 A:GLN88 4.5 27.9 1.0 CA A:PHE86 4.6 22.4 1.0 H A:ALA89 4.6 24.5 1.0 N A:GLN85 4.8 24.0 1.0 O A:HOH406 4.8 37.3 1.0 HA A:GLN87 4.8 28.2 1.0 O A:HOH334 5.0 43.6 1.0 CG A:GLN87 5.0 26.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine


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 A Shortened Ipgc Variant in Complex with N-(2H-1, 3-Benzodioxol-5-Ylmethyl)Cyclopentanamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.0 occ:1.00 HG B:SER134 2.1 24.8 1.0 H B:TYR104 2.3 29.2 0.7 H B:TYR104 2.3 29.2 0.3 HB2 B:TYR104 2.8 26.2 1.0 O B:HOH352 2.9 28.7 1.0 OG B:SER134 2.9 20.7 1.0 O B:HOH353 3.1 36.8 1.0 N B:TYR104 3.1 24.3 1.0 HD2 B:TYR104 3.3 31.1 1.0 HA B:ASP103 3.3 58.0 1.0 HD22 B:LEU139 3.5 29.1 1.0 HB2 B:SER134 3.5 29.1 1.0 HB2 B:ASP136 3.6 30.5 1.0 HD23 B:LEU139 3.6 29.1 1.0 CB B:TYR104 3.6 21.9 1.0 HA B:SER134 3.7 33.0 1.0 HB3 B:ASP136 3.7 30.5 1.0 CB B:SER134 3.7 24.2 1.0 CA B:TYR104 3.9 22.5 1.0 H B:ASN135 4.0 42.4 1.0 H B:ASP136 4.0 32.3 1.0 CD2 B:LEU139 4.0 24.3 1.0 H B:THR105 4.1 28.2 0.5 CD2 B:TYR104 4.1 25.9 1.0 H B:THR105 4.1 28.2 0.5 CB B:ASP136 4.1 25.4 1.0 C B:ASP103 4.1 34.4 1.0 CA B:ASP103 4.2 48.3 1.0 OD1 B:ASP103 4.2 30.3 1.0 CA B:SER134 4.2 27.5 1.0 HG1 B:THR105 4.2 26.9 0.5 HG23 B:THR105 4.2 27.0 0.5 O B:ASN102 4.3 47.7 1.0 HB3 B:TYR104 4.3 26.2 1.0 CG B:TYR104 4.3 22.9 1.0 HD21 B:LEU139 4.4 29.1 1.0 O B:HOH369 4.4 29.3 1.0 N B:THR105 4.5 23.5 0.5 N B:THR105 4.5 23.5 0.5 C B:TYR104 4.5 21.1 1.0 HB3 B:SER134 4.6 29.1 1.0 N B:ASN135 4.6 35.3 1.0 N B:ASP136 4.6 26.9 1.0 HA B:TYR104 4.7 26.9 1.0 HB3 B:LEU139 4.9 30.6 1.0 C B:SER134 4.9 27.4 1.0 CG B:ASP103 5.0 35.0 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with N-(2H-1,3-Benzodioxol-5-Ylmethyl)Cyclopentanamine To Be Published.