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Fluorine in PDB 7g59: Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm, PDB code: 7g59 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) 45.96 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.521, 91.926, 120.213, 90, 90, 90
R / Rfree (%) 19.2 / 24.1

Other elements in 7g59:

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm also contains other interesting chemical elements:

Sodium (Na) 2 atoms
Calcium (Ca) 2 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm (pdb code 7g59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm, PDB code: 7g59:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 7g59

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Fluorine binding site 1 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:37.9
occ:1.00
 F34 A:YFX901 0.0 37.9 1.0
C33 A:YFX901 1.4 36.6 1.0
F36 A:YFX901 2.2 32.7 1.0
F35 A:YFX901 2.2 34.6 1.0
C32 A:YFX901 2.5 36.5 1.0
O31 A:YFX901 2.7 34.7 1.0
CA A:ALA217 3.4 25.8 1.0
CB A:ALA217 3.5 22.9 1.0
C28 A:YFX901 3.7 35.8 1.0
N A:ALA217 3.8 25.9 1.0
CE2 A:PHE273 4.0 33.5 1.0
C A:LEU216 4.0 26.8 1.0
O A:LEU216 4.1 26.8 1.0
CE A:MET512 4.1 25.9 1.0
C27 A:YFX901 4.2 37.7 1.0
CD2 A:PHE273 4.4 31.7 1.0
CD1 A:ILE167 4.5 32.4 1.0
CB A:LEU216 4.6 21.0 1.0
CZ3 A:TRP260 4.6 29.6 1.0
CD2 A:LEU259 4.7 25.3 1.0
C A:ALA217 4.7 24.8 1.0
SD A:MET512 4.7 29.7 1.0
C29 A:YFX901 4.7 35.1 1.0
CB A:LEU259 4.7 25.2 1.0
O A:LEU213 4.8 28.6 1.0
O A:ALA217 4.9 24.8 1.0
CA A:LEU216 5.0 23.8 1.0

Fluorine binding site 2 out of 16 in 7g59

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Fluorine binding site 2 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:34.6
occ:1.00
 F35 A:YFX901 0.0 34.6 1.0
C33 A:YFX901 1.4 36.6 1.0
F36 A:YFX901 2.2 32.7 1.0
F34 A:YFX901 2.2 37.9 1.0
C32 A:YFX901 2.4 36.5 1.0
O31 A:YFX901 3.5 34.7 1.0
CB A:LEU216 3.6 21.0 1.0
CG2 A:ILE167 3.7 25.1 1.0
CE A:MET512 3.8 25.9 1.0
SD A:MET512 4.0 29.7 1.0
C A:LEU216 4.1 26.8 1.0
O A:LEU216 4.2 26.8 1.0
C27 A:YFX901 4.4 37.7 1.0
CD1 A:ILE167 4.4 32.4 1.0
C28 A:YFX901 4.4 35.8 1.0
N A:ALA217 4.4 25.9 1.0
CA A:LEU216 4.5 23.8 1.0
CG A:LEU216 4.5 23.2 1.0
CD1 A:LEU216 4.6 24.2 1.0
CB A:ILE167 4.7 27.2 1.0
CA A:ALA217 4.7 25.8 1.0
CG1 A:ILE167 4.7 28.3 1.0
CD2 A:LEU216 4.8 24.4 1.0
CG1 A:VAL356 4.9 25.9 1.0

Fluorine binding site 3 out of 16 in 7g59

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Fluorine binding site 3 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:32.7
occ:1.00
 F36 A:YFX901 0.0 32.7 1.0
C33 A:YFX901 1.3 36.6 1.0
F35 A:YFX901 2.2 34.6 1.0
F34 A:YFX901 2.2 37.9 1.0
C32 A:YFX901 2.4 36.5 1.0
O31 A:YFX901 2.9 34.7 1.0
C27 A:YFX901 3.0 37.7 1.0
C28 A:YFX901 3.3 35.8 1.0
CG2 A:ILE167 3.4 25.1 1.0
CD1 A:ILE167 3.6 32.4 1.0
CE2 A:PHE273 3.6 33.5 1.0
CB A:ILE167 3.8 27.2 1.0
CD2 A:PHE273 4.0 31.7 1.0
C26 A:YFX901 4.1 42.1 1.0
CG1 A:ILE167 4.2 28.3 1.0
C29 A:YFX901 4.5 35.1 1.0
F37 A:YFX901 4.6 44.5 1.0
CB A:ALA304 4.7 27.4 1.0
CZ A:PHE273 4.8 32.8 1.0

Fluorine binding site 4 out of 16 in 7g59

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Fluorine binding site 4 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:44.5
occ:1.00
 F37 A:YFX901 0.0 44.5 1.0
C26 A:YFX901 1.4 42.1 1.0
C25 A:YFX901 2.4 40.3 1.0
C27 A:YFX901 2.4 37.7 1.0
C23 A:YFX901 2.7 43.8 1.0
OG A:SER169 3.0 51.0 1.0
O22 A:YFX901 3.6 43.9 1.0
O A:PHE305 3.6 31.1 1.0
CB A:TYR306 3.6 30.0 1.0
C30 A:YFX901 3.6 38.7 1.0
C28 A:YFX901 3.7 35.8 1.0
CB A:ALA304 3.7 27.4 1.0
C A:PHE305 3.9 30.7 1.0
CB A:SER169 4.0 31.4 1.0
CA A:TYR306 4.1 30.7 1.0
C29 A:YFX901 4.1 35.1 1.0
N A:TYR306 4.2 29.3 1.0
CD1 A:TYR306 4.4 33.0 1.0
CG A:TYR306 4.4 32.5 1.0
N A:PHE305 4.5 29.3 1.0
F36 A:YFX901 4.6 32.7 1.0
CA A:ALA304 4.7 28.7 1.0
C A:ALA304 4.7 30.5 1.0
C21 A:YFX901 4.7 46.3 1.0
CA A:PHE305 4.8 30.8 1.0
O31 A:YFX901 4.8 34.7 1.0
C32 A:YFX901 4.9 36.5 1.0
N A:SER169 4.9 27.3 1.0
CA A:SER169 5.0 28.1 1.0

Fluorine binding site 5 out of 16 in 7g59

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Fluorine binding site 5 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:48.7
occ:1.00
 F34 A:ZIS902 0.0 48.7 1.0
C33 A:ZIS902 1.4 45.2 1.0
F35 A:ZIS902 2.1 42.5 1.0
F36 A:ZIS902 2.2 42.6 1.0
C32 A:ZIS902 2.4 41.6 1.0
O31 A:ZIS902 3.6 44.4 1.0
CB A:LEU213 3.6 26.0 1.0
O A:PHE210 3.6 31.0 1.0
CD1 A:PHE210 3.8 52.6 1.0
N A:TYR214 3.8 27.0 1.0
CZ3 A:TRP254 3.8 32.2 1.0
CB A:TYR214 4.0 25.9 1.0
CA A:PHE210 4.0 31.9 1.0
CH2 A:TRP254 4.1 34.6 1.0
CA A:TYR214 4.2 25.1 1.0
C A:LEU213 4.3 27.0 1.0
C A:PHE210 4.3 30.7 1.0
CB A:PHE210 4.3 35.4 1.0
CG A:PHE210 4.3 46.0 1.0
F34 A:YFX903 4.4 64.0 0.5
CD1 A:LEU213 4.4 26.3 1.0
CA A:LEU213 4.5 27.1 1.0
CE1 A:PHE210 4.5 57.9 1.0
CD1 A:TYR214 4.5 25.2 1.0
F34 A:YFX903 4.6 62.7 0.5
CG A:LEU213 4.6 27.7 1.0
CG A:TYR214 4.6 24.0 1.0
C28 A:ZIS902 4.8 48.4 1.0
O A:THR209 4.8 28.1 1.0
N A:LEU213 5.0 25.1 1.0

Fluorine binding site 6 out of 16 in 7g59

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Fluorine binding site 6 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:42.5
occ:1.00
 F35 A:ZIS902 0.0 42.5 1.0
C33 A:ZIS902 1.4 45.2 1.0
F34 A:ZIS902 2.1 48.7 1.0
F36 A:ZIS902 2.2 42.6 1.0
C32 A:ZIS902 2.5 41.6 1.0
O31 A:ZIS902 2.8 44.4 1.0
CD1 A:LEU213 3.4 26.3 1.0
F34 A:YFX903 3.6 64.0 0.5
CB A:LEU213 3.7 26.0 1.0
C30 A:YFX901 3.7 38.7 1.0
F34 A:YFX903 3.8 62.7 0.5
C5 A:YFX901 3.9 47.7 1.0
C29 A:YFX901 3.9 35.1 1.0
C6 A:YFX901 3.9 49.2 1.0
C28 A:ZIS902 4.1 48.4 1.0
CG A:LEU213 4.2 27.7 1.0
CD1 A:PHE210 4.4 52.6 1.0
CE1 A:PHE210 4.6 57.9 1.0
O22 A:YFX901 4.6 43.9 1.0
C25 A:YFX901 4.6 40.3 1.0
C27 A:ZIS902 4.8 45.0 1.0
C28 A:YFX901 4.9 35.8 1.0
C33 A:YFX903 4.9 62.2 0.5
N9 A:YFX901 5.0 49.7 1.0

Fluorine binding site 7 out of 16 in 7g59

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Fluorine binding site 7 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:42.6
occ:1.00
 F36 A:ZIS902 0.0 42.6 1.0
C33 A:ZIS902 1.4 45.2 1.0
F34 A:ZIS902 2.2 48.7 1.0
F35 A:ZIS902 2.2 42.5 1.0
C32 A:ZIS902 2.5 41.6 1.0
O31 A:ZIS902 2.9 44.4 1.0
C29 A:YFX901 3.2 35.1 1.0
CB A:LEU213 3.3 26.0 1.0
C A:LEU213 3.6 27.0 1.0
N A:TYR214 3.6 27.0 1.0
C30 A:YFX901 3.8 38.7 1.0
CA A:TYR214 3.8 25.1 1.0
O A:LEU213 3.8 28.6 1.0
CD1 A:TYR214 3.9 25.2 1.0
C28 A:YFX901 4.0 35.8 1.0
C28 A:ZIS902 4.1 48.4 1.0
CA A:LEU213 4.1 27.1 1.0
CB A:TYR214 4.1 25.9 1.0
O31 A:YFX901 4.2 34.7 1.0
CD1 A:LEU213 4.4 26.3 1.0
CH2 A:TRP260 4.5 33.3 1.0
CG A:LEU213 4.5 27.7 1.0
CG A:TYR214 4.5 24.0 1.0
C29 A:ZIS902 4.9 45.6 1.0
C27 A:ZIS902 4.9 45.0 1.0
CE1 A:TYR214 4.9 25.2 1.0
CZ3 A:TRP254 4.9 32.2 1.0
C25 A:YFX901 5.0 40.3 1.0

Fluorine binding site 8 out of 16 in 7g59

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Fluorine binding site 8 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:51.5
occ:1.00
 F37 A:ZIS902 0.0 51.5 1.0
C26 A:ZIS902 1.3 53.1 1.0
C27 A:ZIS902 2.3 45.0 1.0
C25 A:ZIS902 2.4 54.4 1.0
C23 A:ZIS902 2.8 52.5 1.0
O A:HOH1325 3.5 48.2 1.0
O A:PHE273 3.6 40.5 1.0
C28 A:ZIS902 3.6 48.4 1.0
C30 A:ZIS902 3.7 48.3 1.0
CB A:PHE274 3.9 42.5 1.0
C A:PHE273 3.9 39.6 1.0
C29 A:ZIS902 4.1 45.6 1.0
O22 A:ZIS902 4.1 54.3 1.0
C29 A:YFX903 4.3 62.4 0.5
N A:PHE274 4.4 36.7 1.0
CZ2 A:TRP260 4.4 33.3 1.0
C29 A:YFX903 4.4 62.5 0.5
CB A:PHE273 4.4 33.9 1.0
CE2 A:TRP260 4.5 33.7 1.0
NE1 A:TRP260 4.5 32.3 1.0
C30 A:YFX903 4.6 62.6 0.5
CA A:PHE273 4.6 37.1 1.0
N A:PHE273 4.6 38.0 1.0
O31 A:ZIS902 4.7 44.4 1.0
C30 A:YFX903 4.7 63.5 0.5
CA A:PHE274 4.7 38.8 1.0
O24 A:ZIS902 4.8 69.5 1.0
C21 A:ZIS902 4.8 59.6 1.0
C28 A:YFX903 4.9 61.8 0.5
CG A:PHE274 5.0 47.5 1.0

Fluorine binding site 9 out of 16 in 7g59

Go back to Fluorine Binding Sites List in 7g59
Fluorine binding site 9 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 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 [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:64.0
occ:0.50
 F34 A:YFX903 0.0 64.0 0.5
F34 A:YFX903 0.3 62.7 0.5
C33 A:YFX903 1.3 62.2 0.5
C33 A:YFX903 1.5 62.2 0.5
F36 A:YFX903 2.1 62.4 0.5
F35 A:YFX903 2.1 64.0 0.5
F35 A:YFX903 2.1 64.4 0.5
F36 A:YFX903 2.2 62.1 0.5
C32 A:YFX903 2.4 62.3 0.5
C32 A:YFX903 2.7 62.2 0.5
O31 A:YFX903 3.1 60.2 0.5
O31 A:YFX903 3.4 60.9 0.5
C32 A:ZIS902 3.4 41.6 1.0
O31 A:ZIS902 3.5 44.4 1.0
F35 A:ZIS902 3.6 42.5 1.0
C6 A:YFX901 3.8 49.2 1.0
CE1 A:PHE210 3.9 57.9 1.0
C33 A:ZIS902 4.0 45.2 1.0
C28 A:ZIS902 4.0 48.4 1.0
CH2 A:TRP254 4.1 34.6 1.0
CZ A:PHE210 4.1 55.9 1.0
F34 A:ZIS902 4.4 48.7 1.0
CZ2 A:TRP254 4.4 29.5 1.0
C28 A:YFX903 4.4 61.6 0.5
C29 A:ZIS902 4.4 45.6 1.0
CD2 A:PHE274 4.5 51.6 1.0
CD1 A:PHE210 4.5 52.6 1.0
CE2 A:PHE274 4.6 52.7 1.0
C28 A:YFX903 4.6 61.8 0.5
C4 A:YFX901 4.7 50.1 1.0
C3 A:YFX901 4.7 47.8 1.0
C27 A:ZIS902 4.8 45.0 1.0
C5 A:YFX901 4.8 47.7 1.0
CZ3 A:TRP254 5.0 32.2 1.0
CE2 A:PHE210 5.0 60.6 1.0

Fluorine binding site 10 out of 16 in 7g59

Go back to Fluorine Binding Sites List in 7g59
Fluorine binding site 10 out of 16 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4-(2,2,2- Trifluoroethoxy)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H-Benzotriazole- 5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)Occ(F)(F)F)F)C(=O)[C@H]1CCC2=C(C1) N=NN2 with IC50=0.211229 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F903

b:62.7
occ:0.50
 F34 A:YFX903 0.0 62.7 0.5
F34 A:YFX903 0.3 64.0 0.5
C33 A:YFX903 1.2 62.2 0.5
C33 A:YFX903 1.3 62.2 0.5
F36 A:YFX903 2.0 62.4 0.5
F36 A:YFX903 2.1 62.1 0.5
F35 A:YFX903 2.1 64.0 0.5
F35 A:YFX903 2.1 64.4 0.5
C32 A:YFX903 2.2 62.3 0.5
C32 A:YFX903 2.4 62.2 0.5
O31 A:YFX903 3.0 60.2 0.5
O31 A:YFX903 3.2 60.9 0.5
C32 A:ZIS902 3.5 41.6 1.0
O31 A:ZIS902 3.5 44.4 1.0
F35 A:ZIS902 3.8 42.5 1.0
C6 A:YFX901 3.8 49.2 1.0
C28 A:ZIS902 4.0 48.4 1.0
CE1 A:PHE210 4.1 57.9 1.0
C33 A:ZIS902 4.1 45.2 1.0
CH2 A:TRP254 4.2 34.6 1.0
CD2 A:PHE274 4.2 51.6 1.0
C28 A:YFX903 4.2 61.6 0.5
CE2 A:PHE274 4.3 52.7 1.0
CZ A:PHE210 4.3 55.9 1.0
C29 A:ZIS902 4.4 45.6 1.0
C28 A:YFX903 4.5 61.8 0.5
CZ2 A:TRP254 4.5 29.5 1.0
F34 A:ZIS902 4.6 48.7 1.0
C27 A:ZIS902 4.6 45.0 1.0
C4 A:YFX901 4.7 50.1 1.0
C3 A:YFX901 4.8 47.8 1.0
C5 A:YFX901 4.8 47.7 1.0
CD1 A:PHE210 4.8 52.6 1.0
C29 A:YFX903 4.9 62.5 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 17:56:12 2025

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