Chlorine in PDB 7nrg: Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol, PDB code: 7nrg 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)	47.81 / 1.57
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.878, 57.878, 159.1, 90, 90, 120
R / Rfree (%)	18.2 / 20.5

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol (pdb code 7nrg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol, PDB code: 7nrg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol


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 (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:38.9 occ:1.00 H A:LEU121 2.5 30.9 1.0 HB2 A:LEU121 2.6 36.8 1.0 H A:LYS122 2.6 34.2 1.0 HA A:ALA119 2.8 26.4 1.0 HB1 A:ALA119 3.1 31.5 1.0 HG3 A:LYS122 3.1 41.3 1.0 N A:LEU121 3.2 25.8 1.0 C A:ALA119 3.3 27.7 1.0 HD2 A:PRO120 3.4 32.0 1.0 CA A:ALA119 3.4 22.0 1.0 N A:LYS122 3.4 28.5 1.0 CB A:LEU121 3.5 30.6 1.0 N A:PRO120 3.6 24.9 1.0 CB A:ALA119 3.7 26.2 1.0 O A:ALA119 3.7 24.7 1.0 CA A:LEU121 3.7 25.4 1.0 HG A:LEU121 3.7 43.3 1.0 HD12 A:LEU121 3.8 54.4 1.0 CD A:PRO120 4.0 26.7 1.0 CG A:LYS122 4.0 34.4 1.0 HB2 A:ALA119 4.0 31.5 1.0 CG A:LEU121 4.1 36.1 1.0 C A:LEU121 4.1 27.1 1.0 HB2 A:LYS122 4.1 32.6 1.0 HB3 A:LEU121 4.2 36.8 1.0 C A:PRO120 4.2 21.3 1.0 HE3 A:LYS122 4.2 54.5 1.0 HG2 A:PRO120 4.4 39.1 1.0 CB A:LYS122 4.4 27.1 1.0 CD1 A:LEU121 4.5 45.3 1.0 CA A:PRO120 4.5 24.8 1.0 HB3 A:ALA119 4.5 31.5 1.0 CA A:LYS122 4.5 27.9 1.0 HG2 A:LYS122 4.6 41.3 1.0 HA A:LEU121 4.7 30.5 1.0 HD3 A:PRO120 4.7 32.0 1.0 HD2 A:LYS122 4.7 41.8 1.0 CG A:PRO120 4.7 32.5 1.0 N A:ALA119 4.8 23.9 1.0 CD A:LYS122 4.8 34.8 1.0 H A:ALA123 4.9 28.8 1.0 O A:LYS118 4.9 29.2 1.0 CE A:LYS122 5.0 45.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol


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 (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:29.5 occ:0.66 H A:GLN88 2.3 25.6 1.0 H A:GLN87 2.9 26.2 1.0 HB3 A:GLN85 2.9 25.2 1.0 HA A:GLN85 3.0 25.6 1.0 HB3 A:GLN87 3.0 38.1 1.0 O A:HOH360 3.0 25.1 1.0 HB2 A:GLN88 3.2 31.1 1.0 N A:GLN88 3.2 21.5 1.0 C A:GLN85 3.3 21.2 1.0 CA A:GLN85 3.4 21.3 1.0 N A:GLN87 3.4 22.0 1.0 CB A:GLN85 3.6 21.0 1.0 CG A:GLN88 3.6 32.7 1.0 O A:GLN85 3.6 20.4 1.0 N A:PHE86 3.7 22.8 1.0 CB A:GLN88 3.7 25.9 1.0 H A:PHE86 3.7 27.4 1.0 CB A:GLN87 3.8 31.7 1.0 CA A:GLN87 3.9 22.1 1.0 C A:GLN87 4.0 21.5 1.0 HG2 A:GLN85 4.1 31.6 1.0 CA A:GLN88 4.1 20.9 1.0 HB2 A:GLN87 4.1 38.1 1.0 C A:PHE86 4.3 22.3 1.0 HB2 A:GLN85 4.4 25.2 1.0 HE21 A:GLN85 4.4 73.8 1.0 CG A:GLN85 4.4 26.3 1.0 HA A:GLN88 4.6 24.9 1.0 CA A:PHE86 4.6 23.7 1.0 HB3 A:GLN88 4.6 31.1 1.0 H A:ALA89 4.6 23.2 1.0 N A:GLN85 4.8 20.6 1.0 HA A:GLN87 4.9 26.4 1.0 O A:HOH366 4.9 47.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol


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 (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:37.4 occ:1.00 HE21 A:GLN81 2.4 24.9 1.0 HH21 A:ARG116 2.9 37.6 1.0 HE2 A:PHE86 3.1 32.0 1.0 NE2 A:GLN81 3.2 20.8 1.0 HG3 A:ARG116 3.3 29.2 1.0 HG2 A:GLN81 3.4 23.8 1.0 NH2 A:ARG116 3.5 31.3 1.0 HH22 A:ARG116 3.5 37.6 1.0 HB3 A:GLN112 3.7 21.8 1.0 HE22 A:GLN81 3.7 24.9 1.0 HG3 A:GLN81 3.8 23.8 1.0 CG A:GLN81 3.9 19.8 1.0 CE2 A:PHE86 3.9 26.6 1.0 HG2 A:ARG116 4.0 29.2 1.0 HD3 A:ARG116 4.0 30.3 1.0 CG A:ARG116 4.0 24.3 1.0 CD A:GLN81 4.1 17.5 1.0 O A:HOH357 4.3 35.0 1.0 CD A:ARG116 4.5 25.2 1.0 CB A:GLN112 4.6 18.2 1.0 CZ A:ARG116 4.6 31.2 1.0 HZ A:PHE86 4.6 28.0 1.0 HB2 A:GLN112 4.7 21.8 1.0 HD2 A:PHE86 4.7 24.1 1.0 CZ A:PHE86 4.7 23.3 1.0 CD2 A:PHE86 4.8 20.2 1.0 O A:GLN81 4.9 20.1 1.0 O A:GLN112 4.9 20.1 1.0 HA A:CYS113 5.0 22.2 1.0 NE A:ARG116 5.0 25.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2- Amino-1-(4-Fluorophenyl)Ethanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:31.6 occ:1.00 H B:TYR104 2.3 28.2 1.0 HG B:SER134 2.3 30.8 1.0 HB2 B:ASP103 2.5 32.1 1.0 OG B:SER134 2.8 25.6 1.0 O B:HOH345 2.8 30.9 1.0 HD2 B:TYR104 2.9 36.1 1.0 HB2 B:TYR104 3.0 23.3 1.0 O B:HOH310 3.0 34.0 1.0 N B:TYR104 3.1 23.5 1.0 HD22 B:LEU139 3.4 24.9 1.0 HB2 B:ASP136 3.4 30.9 1.0 HD23 B:LEU139 3.4 24.9 1.0 CB B:ASP103 3.4 26.7 1.0 HA B:ASP103 3.5 30.7 1.0 HB3 B:ASP136 3.5 30.9 1.0 HB2 B:SER134 3.6 31.9 1.0 HA B:SER134 3.7 29.0 1.0 CB B:SER134 3.7 26.5 1.0 CB B:TYR104 3.8 19.4 1.0 CD2 B:TYR104 3.8 30.1 1.0 CD2 B:LEU139 3.8 20.7 1.0 CA B:ASP103 3.8 25.7 1.0 HB3 B:ASP103 3.9 32.1 1.0 H B:ASP136 3.9 27.9 1.0 CB B:ASP136 3.9 25.7 1.0 CA B:TYR104 4.0 18.1 1.0 C B:ASP103 4.0 24.7 1.0 H B:ASN135 4.0 35.9 1.0 H B:THR105 4.2 23.3 1.0 HD21 B:LEU139 4.2 24.9 1.0 CA B:SER134 4.2 24.1 1.0 CG B:TYR104 4.3 22.8 1.0 HG23 B:THR105 4.4 27.4 1.0 CG B:ASP103 4.5 37.4 1.0 N B:ASP136 4.5 23.2 1.0 HB3 B:SER134 4.6 31.9 1.0 HB3 B:TYR104 4.6 23.3 1.0 N B:THR105 4.6 19.4 1.0 C B:TYR104 4.6 18.0 1.0 N B:ASN135 4.6 29.9 1.0 HB3 B:LEU139 4.7 26.0 1.0 OD1 B:ASP103 4.8 25.9 1.0 HA B:TYR104 4.8 21.8 1.0 OD1 B:ASP136 4.8 35.2 1.0 CA B:ASP136 4.9 21.4 1.0 CE2 B:TYR104 4.9 37.1 1.0 C B:SER134 4.9 22.6 1.0 CG B:ASP136 4.9 36.8 1.0 HE2 B:TYR104 5.0 44.6 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with (1R)-2-Amino-1-(4-Fluorophenyl)Ethanol To Be Published.