Fluorine 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:

Chlorine	(Cl)	4 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with 4- (Trifluoromethyl)Benzene-1-Carboximidamide, PDB code: 7azv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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 Fluorine with other atoms in the F 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:F204 b:34.7 occ:0.75 F11 A:FBF204 0.0 34.7 0.8 C10 A:FBF204 1.3 42.0 0.8 F13 A:FBF204 2.1 37.2 0.8 F12 A:FBF204 2.1 41.4 0.8 C3 A:FBF204 2.3 36.8 0.8 C4 A:FBF204 2.8 35.4 0.8 C2 A:FBF204 3.5 24.9 0.8 O A:HOH321 3.6 48.4 1.0 O B:HOH329 4.0 37.3 1.0 O A:HOH395 4.1 41.2 1.0 C5 A:FBF204 4.1 30.8 0.8 HB3 A:ASN135 4.2 46.4 1.0 C1 A:FBF204 4.7 28.6 0.8 HB2 A:ASN135 4.7 46.4 1.0 CB A:ASN135 4.9 38.7 1.0 HA A:ASN135 4.9 32.2 1.0 C6 A:FBF204 4.9 31.1 0.8

Fluorine binding site 2 out of 6 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 Fluorine with other atoms in the F 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:F204 b:41.4 occ:0.75 F12 A:FBF204 0.0 41.4 0.8 C10 A:FBF204 1.3 42.0 0.8 F13 A:FBF204 2.1 37.2 0.8 F11 A:FBF204 2.1 34.7 0.8 C3 A:FBF204 2.4 36.8 0.8 HB3 A:ASN135 2.7 46.4 1.0 C2 A:FBF204 2.7 24.9 0.8 HA A:ASN135 2.8 32.2 1.0 HB2 A:ASN135 3.2 46.4 1.0 CB A:ASN135 3.3 38.7 1.0 CA A:ASN135 3.4 26.8 1.0 O A:SER134 3.5 24.8 1.0 O A:HOH321 3.6 48.4 1.0 C4 A:FBF204 3.6 35.4 0.8 N A:ASN135 3.9 24.4 1.0 O A:HOH322 3.9 23.7 1.0 C A:SER134 3.9 25.0 1.0 O A:HOH357 4.0 26.7 1.0 C1 A:FBF204 4.1 28.6 0.8 O A:HOH395 4.1 41.2 1.0 H A:ASN135 4.4 29.3 1.0 O A:HIS133 4.5 29.8 1.0 CG A:ASN135 4.7 47.5 1.0 C5 A:FBF204 4.7 30.8 0.8 O B:HOH329 4.8 37.3 1.0 C A:ASN135 4.8 27.2 1.0 HZ2 A:LYS140 4.9 29.9 1.0 C6 A:FBF204 5.0 31.1 0.8 HD22 A:ASN135 5.0 73.1 1.0

Fluorine binding site 3 out of 6 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 Fluorine with other atoms in the F 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:F204 b:37.2 occ:0.75 F13 A:FBF204 0.0 37.2 0.8 C10 A:FBF204 1.3 42.0 0.8 F12 A:FBF204 2.1 41.4 0.8 F11 A:FBF204 2.1 34.7 0.8 C3 A:FBF204 2.3 36.8 0.8 O B:HOH329 2.9 37.3 1.0 O A:HOH321 2.9 48.4 1.0 C4 A:FBF204 3.1 35.4 0.8 C2 A:FBF204 3.2 24.9 0.8 O A:HOH348 3.4 46.6 1.0 O A:HOH322 3.5 23.7 1.0 O A:GLN132 4.0 25.2 1.0 O A:SER134 4.2 24.8 1.0 HA A:HIS133 4.2 33.2 1.0 O A:HIS133 4.2 29.8 1.0 C5 A:FBF204 4.4 30.8 0.8 C1 A:FBF204 4.5 28.6 0.8 HB3 A:ASN135 4.5 46.4 1.0 C A:HIS133 4.6 28.7 1.0 HA A:ASN135 4.6 32.2 1.0 C A:SER134 4.8 25.0 1.0 CA A:HIS133 4.8 27.6 1.0 C6 A:FBF204 4.9 31.1 0.8 C A:GLN132 4.9 25.0 1.0 HZ2 A:LYS140 4.9 29.9 1.0

Fluorine binding site 4 out of 6 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 Fluorine with other atoms in the F 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 A:F205 b:50.6 occ:0.50 F11 A:FBF205 0.0 50.6 0.5 C10 A:FBF205 1.3 47.7 0.5 F12 A:FBF205 2.1 51.2 0.5 F13 A:FBF205 2.1 49.3 0.5 C3 A:FBF205 2.4 32.9 0.5 C2 A:FBF205 2.8 31.7 0.5 C4 A:FBF205 3.6 30.6 0.5 C1 A:FBF205 4.1 33.2 0.5 HB1 A:ALA149 4.2 46.6 1.0 HB3 A:ALA149 4.4 46.6 1.0 HD13 A:LEU115 4.6 31.0 1.0 HE2 A:TYR146 4.6 32.6 1.0 CB A:ALA149 4.7 38.8 1.0 HD2 A:TYR146 4.7 32.3 1.0 C5 A:FBF205 4.7 33.3 0.5 HB2 A:ALA149 4.8 46.6 1.0 CE2 A:TYR146 4.9 27.2 1.0 C6 A:FBF205 5.0 37.4 0.5 CD2 A:TYR146 5.0 26.9 1.0

Fluorine binding site 5 out of 6 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 Fluorine with other atoms in the F binding site number 5 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:F205 b:51.2 occ:0.50 F12 A:FBF205 0.0 51.2 0.5 C10 A:FBF205 1.3 47.7 0.5 F11 A:FBF205 2.1 50.6 0.5 F13 A:FBF205 2.1 49.3 0.5 C3 A:FBF205 2.4 32.9 0.5 HB1 A:ALA149 2.5 46.6 1.0 HB3 A:ALA149 2.7 46.6 1.0 HB2 A:ALA149 2.7 46.6 1.0 CB A:ALA149 2.8 38.8 1.0 C4 A:FBF205 2.9 30.6 0.5 C2 A:FBF205 3.5 31.7 0.5 HA A:TYR146 3.9 25.5 1.0 C5 A:FBF205 4.2 33.3 0.5 CA A:ALA149 4.3 37.1 1.0 O A:SER145 4.5 25.9 0.6 C1 A:FBF205 4.7 33.2 0.5 HA A:ALA149 4.7 44.6 1.0 O A:SER145 4.8 21.6 0.4 H A:ALA149 4.8 35.0 1.0 HD2 A:TYR146 4.8 32.3 1.0 CA A:TYR146 4.8 21.2 1.0 O A:TYR146 4.9 28.5 1.0 C6 A:FBF205 4.9 37.4 0.5 C A:ALA149 5.0 51.5 1.0 CD2 A:TYR146 5.0 26.9 1.0

Fluorine binding site 6 out of 6 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 Fluorine with other atoms in the F binding site number 6 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:F205 b:49.3 occ:0.50 F13 A:FBF205 0.0 49.3 0.5 C10 A:FBF205 1.3 47.7 0.5 F11 A:FBF205 2.1 50.6 0.5 F12 A:FBF205 2.1 51.2 0.5 C3 A:FBF205 2.4 32.9 0.5 HD2 A:TYR146 2.9 32.3 1.0 C4 A:FBF205 3.1 30.6 0.5 CD2 A:TYR146 3.3 26.9 1.0 C2 A:FBF205 3.3 31.7 0.5 HB3 A:ALA149 3.3 46.6 1.0 HA A:TYR146 3.4 25.5 1.0 HD13 A:LEU115 3.5 31.0 1.0 HE2 A:TYR146 3.7 32.6 1.0 CE2 A:TYR146 3.7 27.2 1.0 HD11 A:LEU115 3.7 31.0 1.0 HB1 A:ALA149 3.9 46.6 1.0 CB A:ALA149 4.0 38.8 1.0 CD1 A:LEU115 4.0 25.8 1.0 CG A:TYR146 4.0 22.8 1.0 HB2 A:ALA149 4.2 46.6 1.0 HD12 A:LEU115 4.2 31.0 1.0 CA A:TYR146 4.2 21.2 1.0 HB3 A:TYR146 4.3 23.9 1.0 C5 A:FBF205 4.4 33.3 0.5 CB A:TYR146 4.4 19.9 1.0 O A:TYR146 4.5 28.5 1.0 C1 A:FBF205 4.5 33.2 0.5 CZ A:TYR146 4.7 26.5 1.0 C A:TYR146 4.9 23.4 1.0 CD1 A:TYR146 4.9 26.1 1.0 C6 A:FBF205 5.0 37.4 0.5

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