Chlorine in PDB 7azv: Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide, PDB code: 7azv 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)	24.94 / 1.68
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	58.368, 58.368, 155.04, 90, 90, 120
R / Rfree (%)	17.9 / 20.8

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide (pdb code 7azv). 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 4- (Trifluoromethyl)Benzene-1-Carboximidamide, PDB code: 7azv:
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 4- (Trifluoromethyl)Benzene-1-Carboximidamide


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 4- (Trifluoromethyl)Benzene-1-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:34.4 occ:1.00 H A:LEU121 2.6 29.7 1.0 H A:LYS122 2.7 29.2 1.0 HB2 A:LEU121 2.7 34.3 1.0 HA A:ALA119 2.8 28.7 1.0 HG3 A:LYS122 2.9 49.4 1.0 HB1 A:ALA119 3.0 31.8 1.0 N A:LEU121 3.3 24.7 1.0 C A:ALA119 3.3 27.0 1.0 HD2 A:PRO120 3.3 38.1 1.0 CA A:ALA119 3.4 23.9 1.0 N A:LYS122 3.5 24.3 1.0 CB A:LEU121 3.6 28.6 1.0 N A:PRO120 3.6 27.4 1.0 CB A:ALA119 3.6 26.5 1.0 HG A:LEU121 3.7 41.0 1.0 O A:ALA119 3.8 25.2 1.0 CA A:LEU121 3.8 28.7 1.0 CG A:LYS122 3.8 41.1 1.0 CD A:PRO120 3.9 31.7 1.0 HE3 A:LYS122 4.0 64.1 1.0 HZ2 A:LYS122 4.0 63.9 1.0 HB2 A:ALA119 4.1 31.8 1.0 C A:LEU121 4.1 24.1 1.0 CG A:LEU121 4.1 34.2 1.0 HB2 A:LYS122 4.2 31.4 1.0 HD12 A:LEU121 4.2 38.3 1.0 HB3 A:LEU121 4.3 34.3 1.0 C A:PRO120 4.3 23.9 1.0 HG2 A:PRO120 4.3 41.8 1.0 HG2 A:LYS122 4.4 49.4 1.0 HB3 A:ALA119 4.4 31.8 1.0 CB A:LYS122 4.4 26.1 1.0 HD2 A:LYS122 4.5 56.9 1.0 CA A:PRO120 4.5 27.4 1.0 CD A:LYS122 4.6 47.4 1.0 CA A:LYS122 4.6 21.5 1.0 CE A:LYS122 4.6 53.4 1.0 NZ A:LYS122 4.7 53.2 1.0 HD3 A:PRO120 4.7 38.1 1.0 CG A:PRO120 4.7 34.8 1.0 N A:ALA119 4.7 26.3 1.0 CD1 A:LEU121 4.7 31.9 1.0 HA A:LEU121 4.7 34.4 1.0 O A:LYS118 4.9 31.0 1.0 HZ1 A:LYS122 5.0 63.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide


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 4- (Trifluoromethyl)Benzene-1-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:41.3 occ:1.00 HE22 B:GLN87 2.5 38.0 1.0 HE22 B:GLN114 2.6 47.3 1.0 HZ3 A:LYS101 2.7 32.4 1.0 HE2 A:LYS101 2.7 58.0 1.0 HG3 A:LYS101 2.8 61.9 1.0 HZ1 A:LYS101 3.1 32.4 1.0 NZ A:LYS101 3.2 27.0 1.0 NE2 B:GLN87 3.3 31.6 1.0 CE A:LYS101 3.4 48.3 1.0 NE2 B:GLN114 3.4 39.4 1.0 HZ3 B:LYS122 3.5 68.9 1.0 CG A:LYS101 3.6 51.6 1.0 O B:HOH334 3.6 42.4 1.0 HE21 B:GLN114 3.7 47.3 1.0 HG2 A:LYS101 3.7 61.9 1.0 HE21 B:GLN87 3.7 38.0 1.0 O A:HOH369 4.0 45.2 1.0 HZ2 B:LYS122 4.0 68.9 1.0 HZ2 A:LYS101 4.0 32.4 1.0 CD A:LYS101 4.1 61.4 1.0 HE3 A:LYS101 4.2 58.0 1.0 NZ B:LYS122 4.2 57.4 1.0 CD B:GLN87 4.2 33.5 1.0 O A:LEU99 4.2 60.4 1.0 HD3 B:LYS122 4.3 64.2 1.0 OE1 B:GLN87 4.3 39.6 1.0 OD1 B:ASP91 4.4 25.3 1.0 HD2 A:LYS101 4.4 73.8 1.0 CD B:GLN114 4.4 35.8 1.0 OE1 B:GLN114 4.6 35.0 1.0 HZ1 B:LYS122 4.7 68.9 1.0 HB1 B:ALA90 4.7 28.8 1.0 HB2 A:LYS101 4.8 48.9 1.0 CB A:LYS101 4.8 40.7 1.0 HD3 A:LYS101 4.9 73.8 1.0 HD2 B:LYS122 4.9 64.2 1.0 CD B:LYS122 4.9 53.5 1.0 HB3 B:ALA90 5.0 28.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide


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 4- (Trifluoromethyl)Benzene-1-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:29.6 occ:1.00 H A:SER12 2.3 33.9 1.0 HG A:SER12 2.8 33.0 1.0 HB A:ILE11 3.1 35.9 1.0 O A:HOH390 3.1 23.6 1.0 HA A:ILE11 3.1 34.9 1.0 N A:SER12 3.2 28.3 1.0 OG A:SER12 3.5 27.6 1.0 HB2 A:SER12 3.6 32.9 1.0 CA A:ILE11 3.8 29.1 1.0 CB A:ILE11 3.8 29.9 1.0 HG22 A:ILE11 3.9 38.0 1.0 CB A:SER12 4.0 27.5 1.0 C A:ILE11 4.0 28.8 1.0 CA A:SER12 4.2 28.0 1.0 CG2 A:ILE11 4.3 31.6 1.0 HG21 A:ILE11 4.5 38.0 1.0 H A:THR13 4.6 33.2 1.0 HA A:SER12 4.8 33.5 1.0 HB3 A:SER12 4.9 32.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide


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 4- (Trifluoromethyl)Benzene-1-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:35.4 occ:1.00 H B:TYR104 2.1 27.6 1.0 HG B:SER134 2.4 28.2 1.0 HB2 B:TYR104 2.8 22.8 1.0 O B:HOH324 2.8 37.7 1.0 O B:HOH359 2.8 30.4 1.0 OG B:SER134 2.9 23.5 1.0 HD2 B:TYR104 3.0 27.2 1.0 N B:TYR104 3.0 23.0 1.0 HA B:ASP103 3.2 40.0 1.0 HB2 B:ASP136 3.3 29.1 1.0 HB3 B:ASP136 3.5 29.1 1.0 CB B:TYR104 3.6 19.0 1.0 HD23 B:LEU139 3.7 26.5 1.0 HB2 B:SER134 3.7 32.3 1.0 CA B:TYR104 3.8 18.7 1.0 HD22 B:LEU139 3.8 26.5 1.0 HA B:SER134 3.8 30.2 1.0 CD2 B:TYR104 3.8 22.6 1.0 CB B:SER134 3.8 26.9 1.0 CB B:ASP136 3.9 24.2 1.0 OD1 B:ASP103 3.9 32.4 1.0 H B:ASP136 3.9 26.3 1.0 H B:THR105 3.9 25.1 1.0 C B:ASP103 3.9 33.4 1.0 H B:ASN135 4.0 30.1 1.0 CA B:ASP103 4.0 33.4 1.0 O B:ASN102 4.1 44.9 1.0 CD2 B:LEU139 4.2 22.1 1.0 CG B:TYR104 4.2 20.2 1.0 HG1 B:THR105 4.2 32.8 1.0 HB3 B:TYR104 4.3 22.8 1.0 CA B:SER134 4.3 25.2 1.0 N B:THR105 4.3 20.9 1.0 C B:TYR104 4.4 21.0 1.0 N B:ASP136 4.5 21.9 1.0 HD21 B:LEU139 4.5 26.5 1.0 N B:ASN135 4.6 25.1 1.0 HA B:TYR104 4.6 22.5 1.0 HB3 B:SER134 4.7 32.3 1.0 OD1 B:ASP136 4.8 30.4 1.0 CG B:ASP103 4.8 33.7 1.0 CA B:ASP136 4.9 22.5 1.0 CG B:ASP136 4.9 32.8 1.0 N B:ASP103 4.9 34.0 1.0 CB B:ASP103 4.9 43.7 1.0 C B:ASN102 5.0 44.3 1.0 C B:SER134 5.0 22.3 1.0 CE2 B:TYR104 5.0 24.8 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with 4-(Trifluoromethyl)Benzene-1-Carboximidamide To Be Published.