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

Protein crystallography data

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

Other elements in 7azv:

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

Fluorine Binding Sites:

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 7azv

Go back to Fluorine Binding Sites List in 7azv
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 7azv

Go back to Fluorine Binding Sites List in 7azv
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 7azv

Go back to Fluorine Binding Sites List in 7azv
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 7azv

Go back to Fluorine Binding Sites List in 7azv
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 7azv

Go back to Fluorine Binding Sites List in 7azv
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 7azv

Go back to Fluorine Binding Sites List in 7azv
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

Reference:

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with 4-(Trifluoromethyl)Benzene-1-Carboximidamide To Be Published.
Page generated: Fri Aug 2 05:52:18 2024

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