Fluorine in PDB 7g32: Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm:
3.1.4.39;
Protein crystallography data
The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm, PDB code: 7g32
was solved by
M.Stihle,
J.Benz,
D.Hunziker,
P.Mattei,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
43.09 /
1.88
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
84.208,
91.681,
119.836,
90,
90,
90
|
R / Rfree (%)
|
18.5 /
22.9
|
Other elements in 7g32:
The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
(pdb code 7g32). 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 Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm, PDB code: 7g32:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 1 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_01.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:39.6
occ:0.50
|
F1
|
A:XRN902
|
0.0
|
39.6
|
0.5
|
F1
|
A:XRN902
|
0.5
|
43.0
|
0.5
|
C2
|
A:XRN902
|
1.3
|
38.1
|
0.5
|
C2
|
A:XRN902
|
1.5
|
44.2
|
0.5
|
F4
|
A:XRN902
|
2.1
|
40.1
|
0.5
|
O3
|
A:XRN902
|
2.1
|
43.1
|
0.5
|
F5
|
A:XRN902
|
2.2
|
33.3
|
0.5
|
F5
|
A:XRN902
|
2.3
|
45.9
|
0.5
|
O3
|
A:XRN902
|
2.3
|
38.9
|
0.5
|
F4
|
A:XRN902
|
2.5
|
43.2
|
0.5
|
CB
|
A:LEU216
|
3.1
|
18.9
|
1.0
|
C
|
A:LEU216
|
3.4
|
18.6
|
1.0
|
C6
|
A:XRN902
|
3.5
|
42.9
|
0.5
|
C6
|
A:XRN902
|
3.5
|
40.5
|
0.5
|
N
|
A:ALA217
|
3.5
|
17.9
|
1.0
|
O
|
A:LEU216
|
3.6
|
18.8
|
1.0
|
CE
|
A:MET512
|
3.7
|
20.2
|
1.0
|
CA
|
A:LEU216
|
3.9
|
18.7
|
1.0
|
CA
|
A:ALA217
|
3.9
|
18.8
|
1.0
|
C11
|
A:XRN902
|
4.0
|
41.8
|
0.5
|
C7
|
A:XRN902
|
4.0
|
43.1
|
0.5
|
CG
|
A:LEU216
|
4.3
|
22.1
|
1.0
|
SD
|
A:MET512
|
4.3
|
23.1
|
1.0
|
O
|
A:LEU213
|
4.4
|
18.9
|
1.0
|
CB
|
A:ALA217
|
4.4
|
20.1
|
1.0
|
C11
|
A:XRN902
|
4.5
|
41.6
|
0.5
|
CG2
|
A:ILE167
|
4.5
|
21.1
|
1.0
|
C7
|
A:XRN902
|
4.6
|
38.6
|
0.5
|
CD1
|
A:LEU216
|
4.6
|
25.6
|
1.0
|
CD2
|
A:LEU216
|
4.8
|
22.9
|
1.0
|
CD1
|
A:ILE167
|
4.9
|
24.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 2 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_02.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:43.0
occ:0.50
|
F1
|
A:XRN902
|
0.0
|
43.0
|
0.5
|
F1
|
A:XRN902
|
0.5
|
39.6
|
0.5
|
C2
|
A:XRN902
|
1.2
|
38.1
|
0.5
|
C2
|
A:XRN902
|
1.3
|
44.2
|
0.5
|
F4
|
A:XRN902
|
1.7
|
40.1
|
0.5
|
F4
|
A:XRN902
|
2.1
|
43.2
|
0.5
|
O3
|
A:XRN902
|
2.2
|
38.9
|
0.5
|
F5
|
A:XRN902
|
2.2
|
33.3
|
0.5
|
F5
|
A:XRN902
|
2.2
|
45.9
|
0.5
|
O3
|
A:XRN902
|
2.3
|
43.1
|
0.5
|
C
|
A:LEU216
|
3.3
|
18.6
|
1.0
|
N
|
A:ALA217
|
3.3
|
17.9
|
1.0
|
CB
|
A:LEU216
|
3.3
|
18.9
|
1.0
|
C6
|
A:XRN902
|
3.4
|
40.5
|
0.5
|
O
|
A:LEU216
|
3.5
|
18.8
|
1.0
|
CA
|
A:ALA217
|
3.5
|
18.8
|
1.0
|
C6
|
A:XRN902
|
3.5
|
42.9
|
0.5
|
CE
|
A:MET512
|
3.7
|
20.2
|
1.0
|
CA
|
A:LEU216
|
3.9
|
18.7
|
1.0
|
C7
|
A:XRN902
|
4.0
|
43.1
|
0.5
|
C11
|
A:XRN902
|
4.1
|
41.8
|
0.5
|
CB
|
A:ALA217
|
4.1
|
20.1
|
1.0
|
O
|
A:LEU213
|
4.3
|
18.9
|
1.0
|
SD
|
A:MET512
|
4.4
|
23.1
|
1.0
|
C7
|
A:XRN902
|
4.5
|
38.6
|
0.5
|
CG
|
A:LEU216
|
4.6
|
22.1
|
1.0
|
C11
|
A:XRN902
|
4.7
|
41.6
|
0.5
|
CG2
|
A:ILE167
|
4.8
|
21.1
|
1.0
|
C
|
A:ALA217
|
4.8
|
18.8
|
1.0
|
CD1
|
A:LEU216
|
4.9
|
25.6
|
1.0
|
CD1
|
A:ILE167
|
4.9
|
24.1
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 3 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_03.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:40.1
occ:0.50
|
F4
|
A:XRN902
|
0.0
|
40.1
|
0.5
|
F4
|
A:XRN902
|
1.1
|
43.2
|
0.5
|
C2
|
A:XRN902
|
1.3
|
38.1
|
0.5
|
F1
|
A:XRN902
|
1.7
|
43.0
|
0.5
|
C2
|
A:XRN902
|
1.7
|
44.2
|
0.5
|
F1
|
A:XRN902
|
2.1
|
39.6
|
0.5
|
F5
|
A:XRN902
|
2.1
|
33.3
|
0.5
|
O3
|
A:XRN902
|
2.2
|
38.9
|
0.5
|
O3
|
A:XRN902
|
2.7
|
43.1
|
0.5
|
F5
|
A:XRN902
|
2.8
|
45.9
|
0.5
|
C6
|
A:XRN902
|
3.3
|
40.5
|
0.5
|
CA
|
A:ALA217
|
3.4
|
18.8
|
1.0
|
CE2
|
A:PHE273
|
3.5
|
31.6
|
1.0
|
C6
|
A:XRN902
|
3.6
|
42.9
|
0.5
|
CB
|
A:ALA217
|
3.6
|
20.1
|
1.0
|
C7
|
A:XRN902
|
3.6
|
43.1
|
0.5
|
C11
|
A:XRN902
|
3.8
|
41.8
|
0.5
|
N
|
A:ALA217
|
3.9
|
17.9
|
1.0
|
CD2
|
A:PHE273
|
3.9
|
31.1
|
1.0
|
C
|
A:LEU216
|
4.3
|
18.6
|
1.0
|
CE
|
A:MET512
|
4.3
|
20.2
|
1.0
|
C7
|
A:XRN902
|
4.3
|
38.6
|
0.5
|
O
|
A:LEU216
|
4.3
|
18.8
|
1.0
|
CZ3
|
A:TRP260
|
4.4
|
23.6
|
1.0
|
CB
|
A:LEU259
|
4.4
|
20.9
|
1.0
|
CD2
|
A:LEU259
|
4.4
|
18.6
|
1.0
|
CD1
|
A:ILE167
|
4.5
|
24.1
|
1.0
|
CZ
|
A:PHE273
|
4.6
|
31.9
|
1.0
|
C
|
A:ALA217
|
4.7
|
18.8
|
1.0
|
SD
|
A:MET512
|
4.7
|
23.1
|
1.0
|
CE3
|
A:TRP260
|
4.8
|
26.2
|
1.0
|
C11
|
A:XRN902
|
4.8
|
41.6
|
0.5
|
O
|
A:ALA217
|
4.8
|
19.8
|
1.0
|
C8
|
A:XRN902
|
4.9
|
42.6
|
0.5
|
CB
|
A:LEU216
|
4.9
|
18.9
|
1.0
|
O
|
A:LEU213
|
5.0
|
18.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 4 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_04.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:43.2
occ:0.50
|
F4
|
A:XRN902
|
0.0
|
43.2
|
0.5
|
F4
|
A:XRN902
|
1.1
|
40.1
|
0.5
|
C2
|
A:XRN902
|
1.3
|
38.1
|
0.5
|
C2
|
A:XRN902
|
1.3
|
44.2
|
0.5
|
O3
|
A:XRN902
|
1.4
|
38.9
|
0.5
|
F5
|
A:XRN902
|
2.1
|
33.3
|
0.5
|
F1
|
A:XRN902
|
2.1
|
43.0
|
0.5
|
F5
|
A:XRN902
|
2.2
|
45.9
|
0.5
|
O3
|
A:XRN902
|
2.3
|
43.1
|
0.5
|
C6
|
A:XRN902
|
2.3
|
40.5
|
0.5
|
F1
|
A:XRN902
|
2.5
|
39.6
|
0.5
|
C7
|
A:XRN902
|
2.6
|
43.1
|
0.5
|
C6
|
A:XRN902
|
2.8
|
42.9
|
0.5
|
C11
|
A:XRN902
|
3.0
|
41.8
|
0.5
|
C7
|
A:XRN902
|
3.3
|
38.6
|
0.5
|
CD2
|
A:PHE273
|
3.4
|
31.1
|
1.0
|
CE2
|
A:PHE273
|
3.4
|
31.6
|
1.0
|
CB
|
A:ALA217
|
3.5
|
20.1
|
1.0
|
CA
|
A:ALA217
|
3.7
|
18.8
|
1.0
|
CZ3
|
A:TRP260
|
3.8
|
23.6
|
1.0
|
C8
|
A:XRN902
|
3.8
|
42.6
|
0.5
|
N
|
A:ALA217
|
4.1
|
17.9
|
1.0
|
C11
|
A:XRN902
|
4.1
|
41.6
|
0.5
|
C10
|
A:XRN902
|
4.2
|
42.3
|
0.5
|
CE3
|
A:TRP260
|
4.4
|
26.2
|
1.0
|
C8
|
A:XRN902
|
4.5
|
40.6
|
0.5
|
O
|
A:LEU213
|
4.5
|
18.9
|
1.0
|
C
|
A:LEU216
|
4.7
|
18.6
|
1.0
|
CG
|
A:PHE273
|
4.7
|
31.2
|
1.0
|
CZ
|
A:PHE273
|
4.7
|
31.9
|
1.0
|
C9
|
A:XRN902
|
4.8
|
41.9
|
0.5
|
CH2
|
A:TRP260
|
4.9
|
25.3
|
1.0
|
C9
|
A:XRN902
|
4.9
|
43.2
|
0.5
|
C10
|
A:XRN902
|
5.0
|
43.4
|
0.5
|
O
|
A:LEU216
|
5.0
|
18.8
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 5 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_05.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:33.3
occ:0.50
|
F5
|
A:XRN902
|
0.0
|
33.3
|
0.5
|
C2
|
A:XRN902
|
1.3
|
38.1
|
0.5
|
O3
|
A:XRN902
|
1.5
|
43.1
|
0.5
|
C2
|
A:XRN902
|
1.8
|
44.2
|
0.5
|
F4
|
A:XRN902
|
2.1
|
40.1
|
0.5
|
F4
|
A:XRN902
|
2.1
|
43.2
|
0.5
|
F1
|
A:XRN902
|
2.2
|
39.6
|
0.5
|
F1
|
A:XRN902
|
2.2
|
43.0
|
0.5
|
O3
|
A:XRN902
|
2.3
|
38.9
|
0.5
|
C6
|
A:XRN902
|
2.4
|
42.9
|
0.5
|
C11
|
A:XRN902
|
2.6
|
41.8
|
0.5
|
C6
|
A:XRN902
|
2.7
|
40.5
|
0.5
|
F5
|
A:XRN902
|
3.1
|
45.9
|
0.5
|
C11
|
A:XRN902
|
3.2
|
41.6
|
0.5
|
C7
|
A:XRN902
|
3.2
|
43.1
|
0.5
|
CG2
|
A:ILE167
|
3.4
|
21.1
|
1.0
|
CD1
|
A:ILE167
|
3.5
|
24.1
|
1.0
|
CE2
|
A:PHE273
|
3.6
|
31.6
|
1.0
|
CB
|
A:ILE167
|
3.8
|
20.9
|
1.0
|
C10
|
A:XRN902
|
3.9
|
42.3
|
0.5
|
CD2
|
A:PHE273
|
4.0
|
31.1
|
1.0
|
CG1
|
A:ILE167
|
4.0
|
21.9
|
1.0
|
C7
|
A:XRN902
|
4.1
|
38.6
|
0.5
|
C10
|
A:XRN902
|
4.4
|
43.4
|
0.5
|
C8
|
A:XRN902
|
4.4
|
42.6
|
0.5
|
SD
|
A:MET512
|
4.7
|
23.1
|
1.0
|
CZ
|
A:PHE273
|
4.8
|
31.9
|
1.0
|
CB
|
A:ALA304
|
4.8
|
23.2
|
1.0
|
CE
|
A:MET512
|
4.8
|
20.2
|
1.0
|
C9
|
A:XRN902
|
4.9
|
43.2
|
0.5
|
C9
|
A:XRN902
|
4.9
|
41.9
|
0.5
|
|
Fluorine binding site 6 out
of 6 in 7g32
Go back to
Fluorine Binding Sites List in 7g32
Fluorine binding site 6 out
of 6 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm
![](/pictures/F/pdb/g3/7g32-F-sphere_06.jpg) Mono view
![](/pictures/F/pdb/g3/7g32-F-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-2-(4-Sulfamoylpiperidine-1- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles Fc(OC1CCC(CC1)Coc(=O)N1C[C@H]2[C@H](C1)Cn(C2)C(=O) N1CC[C@@H](CC1)S(=O)(=O)N)(F)F with IC50=0.183618 Microm within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F902
b:45.9
occ:0.50
|
F5
|
A:XRN902
|
0.0
|
45.9
|
0.5
|
O3
|
A:XRN902
|
1.1
|
38.9
|
0.5
|
C2
|
A:XRN902
|
1.3
|
44.2
|
0.5
|
C2
|
A:XRN902
|
2.0
|
38.1
|
0.5
|
O3
|
A:XRN902
|
2.1
|
43.1
|
0.5
|
C6
|
A:XRN902
|
2.1
|
40.5
|
0.5
|
F4
|
A:XRN902
|
2.2
|
43.2
|
0.5
|
F1
|
A:XRN902
|
2.2
|
43.0
|
0.5
|
F1
|
A:XRN902
|
2.3
|
39.6
|
0.5
|
C7
|
A:XRN902
|
2.6
|
43.1
|
0.5
|
C7
|
A:XRN902
|
2.6
|
38.6
|
0.5
|
C6
|
A:XRN902
|
2.7
|
42.9
|
0.5
|
O
|
A:LEU213
|
2.7
|
18.9
|
1.0
|
F4
|
A:XRN902
|
2.8
|
40.1
|
0.5
|
F5
|
A:XRN902
|
3.1
|
33.3
|
0.5
|
C11
|
A:XRN902
|
3.3
|
41.8
|
0.5
|
N
|
A:ALA217
|
3.4
|
17.9
|
1.0
|
CB
|
A:LEU216
|
3.4
|
18.9
|
1.0
|
CB
|
A:ALA217
|
3.6
|
20.1
|
1.0
|
C
|
A:LEU213
|
3.7
|
19.0
|
1.0
|
CA
|
A:ALA217
|
3.8
|
18.8
|
1.0
|
C8
|
A:XRN902
|
3.9
|
42.6
|
0.5
|
C
|
A:LEU216
|
3.9
|
18.6
|
1.0
|
C11
|
A:XRN902
|
4.0
|
41.6
|
0.5
|
C8
|
A:XRN902
|
4.0
|
40.6
|
0.5
|
CA
|
A:LEU213
|
4.1
|
19.0
|
1.0
|
CA
|
A:LEU216
|
4.2
|
18.7
|
1.0
|
CB
|
A:LEU213
|
4.4
|
19.6
|
1.0
|
C10
|
A:XRN902
|
4.4
|
42.3
|
0.5
|
CD1
|
A:LEU216
|
4.5
|
25.6
|
1.0
|
CG
|
A:LEU216
|
4.6
|
22.1
|
1.0
|
O
|
A:LEU216
|
4.7
|
18.8
|
1.0
|
C9
|
A:XRN902
|
4.7
|
41.9
|
0.5
|
N
|
A:LEU216
|
4.8
|
17.4
|
1.0
|
N
|
A:TYR214
|
4.8
|
17.9
|
1.0
|
C9
|
A:XRN902
|
4.8
|
43.2
|
0.5
|
CD2
|
A:LEU213
|
4.8
|
22.3
|
1.0
|
C10
|
A:XRN902
|
4.8
|
43.4
|
0.5
|
|
Reference:
D.Hunziker,
S.C.Joachim,
C.Ullmer,
M.G.Rudolph.
Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Sat Feb 8 17:51:55 2025
|