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Fluorine in PDB 7g5l: Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm, PDB code: 7g5l was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.87 / 2.51
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.072, 93.744, 121.251, 90, 90, 90
R / Rfree (%) 20.7 / 26.3

Other elements in 7g5l:

The structure of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm (pdb code 7g5l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm, PDB code: 7g5l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7g5l

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Fluorine binding site 1 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:53.9
occ:1.00
 F13 A:XV2901 0.0 53.9 1.0
C12 A:XV2901 1.3 55.6 1.0
F15 A:XV2901 2.1 62.4 1.0
F14 A:XV2901 2.2 57.0 1.0
O09 A:XV2901 2.2 59.2 1.0
C02 A:XV2901 3.4 57.6 1.0
CB A:ALA217 3.5 45.3 1.0
CA A:ALA217 3.6 44.1 1.0
N A:ALA217 3.9 43.6 1.0
CE2 A:PHE273 4.0 66.5 1.0
C A:LEU216 4.1 43.1 1.0
C01 A:XV2901 4.1 58.3 1.0
O A:LEU216 4.2 43.5 1.0
CD2 A:PHE273 4.2 67.7 1.0
C03 A:XV2901 4.3 56.9 1.0
CD1 A:ILE167 4.5 50.6 1.0
CB A:LEU216 4.6 44.8 1.0
CE A:MET512 4.6 50.4 1.0
O A:LEU213 4.7 41.3 1.0
CZ3 A:TRP260 4.8 47.7 1.0
CG2 A:ILE167 4.9 48.0 1.0
C A:ALA217 5.0 44.2 1.0

Fluorine binding site 2 out of 9 in 7g5l

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Fluorine binding site 2 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:57.0
occ:1.00
 F14 A:XV2901 0.0 57.0 1.0
C12 A:XV2901 1.3 55.6 1.0
F13 A:XV2901 2.2 53.9 1.0
F15 A:XV2901 2.2 62.4 1.0
O09 A:XV2901 2.2 59.2 1.0
C02 A:XV2901 3.3 57.6 1.0
CB A:LEU216 3.4 44.8 1.0
C01 A:XV2901 3.8 58.3 1.0
CG2 A:ILE167 4.0 48.0 1.0
CD1 A:LEU216 4.1 48.7 1.0
C A:LEU216 4.2 43.1 1.0
CG A:LEU216 4.3 46.9 1.0
O A:LEU216 4.4 43.5 1.0
C03 A:XV2901 4.4 56.9 1.0
CA A:LEU216 4.5 43.0 1.0
N A:ALA217 4.5 43.6 1.0
O A:LEU213 4.6 41.3 1.0
CA A:ALA217 4.8 44.1 1.0
CD2 A:LEU216 4.9 46.5 1.0
CD1 A:ILE167 4.9 50.6 1.0
CE A:MET512 4.9 50.4 1.0
CB A:ALA217 5.0 45.3 1.0

Fluorine binding site 3 out of 9 in 7g5l

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Fluorine binding site 3 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:62.4
occ:1.00
 F15 A:XV2901 0.0 62.4 1.0
C12 A:XV2901 1.4 55.6 1.0
F13 A:XV2901 2.1 53.9 1.0
F14 A:XV2901 2.2 57.0 1.0
O09 A:XV2901 2.3 59.2 1.0
C01 A:XV2901 2.8 58.3 1.0
C02 A:XV2901 2.8 57.6 1.0
CG2 A:ILE167 3.2 48.0 1.0
CE2 A:PHE273 3.7 66.5 1.0
CD1 A:ILE167 3.7 50.6 1.0
CD2 A:PHE273 3.9 67.7 1.0
CB A:ILE167 3.9 48.9 1.0
C03 A:XV2901 4.1 56.9 1.0
C06 A:XV2901 4.1 60.2 1.0
CG1 A:ILE167 4.3 49.7 1.0
CB A:ALA304 4.5 45.0 1.0
CZ A:PHE273 4.9 65.1 1.0

Fluorine binding site 4 out of 9 in 7g5l

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Fluorine binding site 4 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:68.9
occ:1.00
 F13 A:XV2903 0.0 68.9 1.0
C12 A:XV2903 1.3 71.6 1.0
F15 A:XV2903 2.1 69.7 1.0
F14 A:XV2903 2.1 72.3 1.0
O09 A:XV2903 2.2 72.7 1.0
CB A:LEU213 3.3 42.4 1.0
CD1 A:LEU213 3.4 43.3 1.0
C02 A:XV2903 3.5 74.2 1.0
C04 A:XV2901 3.6 59.5 1.0
CG A:LEU213 3.9 42.6 1.0
C19 A:XV2901 4.0 77.8 1.0
C03 A:XV2901 4.0 56.9 1.0
CD1 A:PHE210 4.1 53.7 1.0
CE1 A:PHE210 4.3 55.8 1.0
C20 A:XV2901 4.3 80.8 1.0
C01 A:XV2903 4.3 73.2 1.0
C08 A:XV2901 4.4 65.6 1.0
C03 A:XV2903 4.4 75.5 1.0
CA A:LEU213 4.5 41.8 1.0
C A:LEU213 4.6 41.4 1.0
N A:TYR214 4.7 41.8 1.0
C05 A:XV2901 4.8 58.4 1.0
F13 A:XV2904 4.9 84.7 1.0
O A:PHE210 4.9 44.3 1.0

Fluorine binding site 5 out of 9 in 7g5l

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Fluorine binding site 5 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:72.3
occ:1.00
 F14 A:XV2903 0.0 72.3 1.0
C12 A:XV2903 1.3 71.6 1.0
F13 A:XV2903 2.1 68.9 1.0
F15 A:XV2903 2.2 69.7 1.0
O09 A:XV2903 2.3 72.7 1.0
C02 A:XV2903 2.9 74.2 1.0
C01 A:XV2903 3.4 73.2 1.0
C03 A:XV2903 3.7 75.5 1.0
CD1 A:TYR214 3.8 42.1 1.0
C03 A:XV2901 3.8 56.9 1.0
C04 A:XV2901 4.0 59.5 1.0
CB A:LEU213 4.0 42.4 1.0
N A:TYR214 4.0 41.8 1.0
CA A:TYR214 4.1 42.0 1.0
C A:LEU213 4.1 41.4 1.0
CB A:TYR214 4.2 42.1 1.0
O A:LEU213 4.2 41.3 1.0
CG A:TYR214 4.4 42.2 1.0
CH2 A:TRP260 4.5 48.2 1.0
CZ3 A:TRP254 4.5 52.5 1.0
C06 A:XV2903 4.6 72.2 1.0
CE1 A:TYR214 4.7 42.8 1.0
CA A:LEU213 4.7 41.8 1.0
C04 A:XV2903 4.8 75.0 1.0

Fluorine binding site 6 out of 9 in 7g5l

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Fluorine binding site 6 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


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 Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:69.7
occ:1.00
 F15 A:XV2903 0.0 69.7 1.0
C12 A:XV2903 1.4 71.6 1.0
F13 A:XV2903 2.1 68.9 1.0
F14 A:XV2903 2.2 72.3 1.0
O09 A:XV2903 2.3 72.7 1.0
C02 A:XV2903 3.1 74.2 1.0
CZ3 A:TRP254 3.2 52.5 1.0
C01 A:XV2903 3.2 73.2 1.0
CD1 A:PHE210 3.3 53.7 1.0
CH2 A:TRP254 3.3 51.4 1.0
CE1 A:PHE210 3.6 55.8 1.0
F13 A:XV2904 3.9 84.7 1.0
CE3 A:TRP254 4.3 53.9 1.0
CB A:TYR214 4.4 42.1 1.0
C03 A:XV2903 4.4 75.5 1.0
CG A:PHE210 4.5 51.9 1.0
O A:PHE210 4.5 44.3 1.0
C06 A:XV2903 4.6 72.2 1.0
CZ2 A:TRP254 4.6 52.3 1.0
CD1 A:TYR214 4.6 42.1 1.0
CB A:LEU213 4.6 42.4 1.0
CG A:TYR214 4.8 42.2 1.0
N A:TYR214 4.8 41.8 1.0
CA A:PHE210 4.8 47.4 1.0
CB A:PHE210 4.9 49.8 1.0
CA A:TYR214 4.9 42.0 1.0

Fluorine binding site 7 out of 9 in 7g5l

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Fluorine binding site 7 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:84.7
occ:1.00
 F13 A:XV2904 0.0 84.7 1.0
C12 A:XV2904 1.3 80.2 1.0
F14 A:XV2904 2.1 74.9 1.0
F15 A:XV2904 2.2 78.0 1.0
O09 A:XV2904 2.2 84.2 1.0
C02 A:XV2904 2.9 85.7 1.0
C01 A:XV2903 3.0 73.2 1.0
C01 A:XV2904 3.1 86.4 1.0
C02 A:XV2903 3.3 74.2 1.0
O09 A:XV2903 3.4 72.7 1.0
CH2 A:TRP254 3.5 51.4 1.0
CZ2 A:TRP254 3.6 52.3 1.0
C06 A:XV2903 3.8 72.2 1.0
F15 A:XV2903 3.9 69.7 1.0
CE1 A:PHE210 3.9 55.8 1.0
C03 A:XV2904 4.1 88.9 1.0
C03 A:XV2903 4.2 75.5 1.0
C12 A:XV2903 4.2 71.6 1.0
C06 A:XV2904 4.4 91.3 1.0
CZ3 A:TRP254 4.5 52.5 1.0
CD2 A:PHE274 4.5 89.5 1.0
C05 A:XV2903 4.6 72.0 1.0
CE2 A:TRP254 4.6 53.2 1.0
CZ A:PHE210 4.6 56.9 1.0
CE2 A:PHE274 4.7 91.2 1.0
C04 A:XV2903 4.8 75.0 1.0
CD1 A:PHE210 4.8 53.7 1.0
F13 A:XV2903 4.9 68.9 1.0

Fluorine binding site 8 out of 9 in 7g5l

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Fluorine binding site 8 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:74.9
occ:1.00
 F14 A:XV2904 0.0 74.9 1.0
C12 A:XV2904 1.3 80.2 1.0
F13 A:XV2904 2.1 84.7 1.0
F15 A:XV2904 2.2 78.0 1.0
O09 A:XV2904 2.3 84.2 1.0
CE2 A:PHE274 3.0 91.2 1.0
CD2 A:PHE274 3.3 89.5 1.0
C02 A:XV2904 3.6 85.7 1.0
CE1 A:PHE210 4.0 55.8 1.0
CZ A:PHE274 4.1 94.3 1.0
CZ A:PHE210 4.2 56.9 1.0
CE A:LYS248 4.2 71.8 1.0
C19 A:XV2901 4.2 77.8 1.0
NZ A:LYS248 4.3 71.2 1.0
C01 A:XV2904 4.4 86.4 1.0
O09 A:XV2903 4.4 72.7 1.0
CD A:LYS248 4.5 72.2 1.0
C03 A:XV2904 4.6 88.9 1.0
CG A:PHE274 4.6 87.2 1.0
CE1 A:PHE249 4.6 73.0 1.0
C02 A:XV2903 4.7 74.2 1.0
N16 A:XV2901 4.8 77.1 1.0
C01 A:XV2903 4.9 73.2 1.0
C22 A:XV2901 4.9 86.4 1.0

Fluorine binding site 9 out of 9 in 7g5l

Go back to Fluorine Binding Sites List in 7g5l
Fluorine binding site 9 out of 9 in the Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Rat Autotaxin in Complex with Rac-(3AR,8AS)-6- [Rac-(E)-3-[4-(Trifluoromethoxy)Phenyl]Prop-2-Enoyl]-N-(1H-Triazol-5- Ylmethyl)-1,3,3A,4,5,7,8,8A-Octahydropyrrolo[3,4-D]Azepine-2- Carboxamide, I.E. Smiles C1C(Ccc(C1)/C=C/C(=O)N1CC[C@@H]2[C@H](CC1) Cn(C2)C(=O)NCC1=Cn=NN1)Oc(F)(F)F with IC50=0.493964 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:78.0
occ:1.00
 F15 A:XV2904 0.0 78.0 1.0
C12 A:XV2904 1.4 80.2 1.0
F13 A:XV2904 2.2 84.7 1.0
F14 A:XV2904 2.2 74.9 1.0
O09 A:XV2904 2.3 84.2 1.0
C02 A:XV2904 3.1 85.7 1.0
C01 A:XV2904 3.2 86.4 1.0
CD A:LYS248 3.3 72.2 1.0
CG A:LYS248 3.4 73.5 1.0
CE A:LYS248 3.5 71.8 1.0
O A:LYS248 3.9 68.9 1.0
CE1 A:PHE249 3.9 73.0 1.0
CZ2 A:TRP254 4.0 52.3 1.0
CD1 A:PHE249 4.1 74.4 1.0
CB A:LYS248 4.1 71.9 1.0
NZ A:LYS248 4.3 71.2 1.0
C A:LYS248 4.3 72.9 1.0
C03 A:XV2904 4.4 88.9 1.0
CE1 A:PHE210 4.4 55.8 1.0
CH2 A:TRP254 4.4 51.4 1.0
CZ A:PHE210 4.5 56.9 1.0
CZ A:PHE249 4.6 73.2 1.0
C06 A:XV2904 4.6 91.3 1.0
CG A:PHE249 4.8 75.7 1.0
N A:PHE249 4.9 74.3 1.0
CE2 A:PHE274 4.9 91.2 1.0
CA A:LYS248 4.9 72.9 1.0
CA A:PHE249 5.0 75.0 1.0

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 17:58:13 2025

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