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Fluorine in PDB 7g4b: Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm, PDB code: 7g4b 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) 49.00 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.398, 91.995, 120.378, 90, 90, 90
R / Rfree (%) 19.8 / 24.3

Other elements in 7g4b:

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm (pdb code 7g4b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm, PDB code: 7g4b:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7g4b

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Fluorine binding site 1 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:57.7
occ:0.50
 F31 A:YOC901 0.0 57.7 0.5
C26 A:YOC901 1.3 58.0 0.5
C30 A:YOC901 1.5 59.2 0.5
C29 A:YOC901 1.9 59.7 0.5
C27 A:YOC901 2.3 58.9 0.5
C25 A:YOC901 2.4 59.2 0.5
C23 A:YOC901 2.8 62.5 0.5
C25 A:YOC901 2.9 60.0 0.5
C28 A:YOC901 3.3 61.2 0.5
CE1 A:PHE274 3.6 80.0 1.0
C28 A:YOC901 3.6 60.1 0.5
C30 A:YOC901 3.6 58.8 0.5
C23 A:YOC901 3.7 60.6 0.5
C26 A:YOC901 3.9 59.8 0.5
CB A:LEU213 3.9 22.8 1.0
CZ A:PHE274 4.0 79.2 1.0
CH2 A:TRP260 4.0 29.6 1.0
C27 A:YOC901 4.1 59.2 0.5
C29 A:YOC901 4.1 58.4 0.5
O22 A:YOC901 4.1 63.4 0.5
CZ3 A:TRP260 4.1 29.8 1.0
O A:LEU213 4.1 25.3 1.0
F33 A:YOC901 4.3 64.0 0.5
C32 A:YOC901 4.4 63.3 0.5
C A:LEU213 4.4 23.1 1.0
CD1 A:PHE274 4.5 78.5 1.0
CD1 A:LEU213 4.6 24.2 1.0
CA A:LEU213 4.7 24.1 1.0
O22 A:YOC901 4.8 59.4 0.5
CG A:LEU213 4.8 24.4 1.0
CB A:ALA217 4.8 21.5 1.0
C32 A:YOC901 4.9 62.5 0.5
F35 A:YOC901 4.9 63.1 0.5
N A:TYR214 5.0 23.4 1.0

Fluorine binding site 2 out of 8 in 7g4b

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Fluorine binding site 2 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:58.0
occ:0.50
 F31 A:YOC901 0.0 58.0 0.5
C26 A:YOC901 1.3 59.8 0.5
C30 A:YOC901 1.9 58.8 0.5
C27 A:YOC901 2.3 59.2 0.5
C25 A:YOC901 2.4 60.0 0.5
C25 A:YOC901 2.8 59.2 0.5
O22 A:YOC901 2.8 63.4 0.5
C29 A:YOC901 2.9 58.4 0.5
C23 A:YOC901 2.9 60.6 0.5
O22 A:YOC901 2.9 59.4 0.5
C23 A:YOC901 3.1 62.5 0.5
CB A:TYR306 3.2 30.1 1.0
OG A:SER169 3.2 35.5 1.0
C28 A:YOC901 3.6 61.2 0.5
C30 A:YOC901 3.6 59.2 0.5
O A:PHE305 3.7 35.2 1.0
O24 A:YOC901 3.7 65.9 0.5
C21 A:YOC901 3.7 62.2 0.5
CB A:ALA304 3.8 28.1 1.0
C A:PHE305 3.8 31.1 1.0
CA A:TYR306 3.8 28.5 1.0
N A:TYR306 3.8 29.3 1.0
O A:PHE273 3.9 54.7 1.0
C21 A:YOC901 4.0 56.6 0.5
C26 A:YOC901 4.1 58.0 0.5
C29 A:YOC901 4.1 59.7 0.5
C28 A:YOC901 4.1 60.1 0.5
CG A:TYR306 4.1 31.0 1.0
CD1 A:TYR306 4.2 30.0 1.0
O24 A:YOC901 4.3 55.7 0.5
CB A:SER169 4.5 28.9 1.0
N A:PHE305 4.5 28.2 1.0
C A:ALA304 4.6 28.5 1.0
C27 A:YOC901 4.6 58.9 0.5
CA A:PHE305 4.7 30.0 1.0
C A:PHE273 4.8 53.0 1.0
CA A:ALA304 4.8 29.1 1.0
C32 A:YOC901 4.8 63.3 0.5
F35 A:YOC901 4.9 65.0 0.5

Fluorine binding site 3 out of 8 in 7g4b

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Fluorine binding site 3 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:65.9
occ:0.50
 F33 A:YOC901 0.0 65.9 0.5
F34 A:YOC901 0.7 67.8 0.5
C32 A:YOC901 1.3 62.5 0.5
C32 A:YOC901 1.7 63.3 0.5
F35 A:YOC901 2.0 65.0 0.5
F34 A:YOC901 2.1 64.5 0.5
F35 A:YOC901 2.1 63.1 0.5
F33 A:YOC901 2.3 64.0 0.5
C28 A:YOC901 2.4 60.1 0.5
C28 A:YOC901 3.0 61.2 0.5
C29 A:YOC901 3.1 58.4 0.5
CB A:LEU216 3.4 22.7 1.0
C27 A:YOC901 3.5 58.9 0.5
C27 A:YOC901 3.6 59.2 0.5
CD1 A:LEU216 3.7 25.9 1.0
CG2 A:ILE167 3.8 23.1 1.0
C29 A:YOC901 4.0 59.7 0.5
CG A:LEU216 4.1 24.0 1.0
C30 A:YOC901 4.4 58.8 0.5
CG1 A:VAL356 4.4 21.4 1.0
C A:LEU216 4.6 22.7 1.0
CA A:LEU216 4.7 22.4 1.0
C26 A:YOC901 4.7 58.0 0.5
CD2 A:LEU216 4.7 25.5 1.0
O A:LEU213 4.8 25.3 1.0
CB A:SER169 4.8 28.9 1.0
N A:ALA217 4.9 22.8 1.0
O A:LEU216 4.9 25.0 1.0
CB A:ILE167 4.9 25.2 1.0
C26 A:YOC901 5.0 59.8 0.5

Fluorine binding site 4 out of 8 in 7g4b

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Fluorine binding site 4 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:64.0
occ:0.50
 F33 A:YOC901 0.0 64.0 0.5
F35 A:YOC901 0.7 63.1 0.5
C32 A:YOC901 1.2 62.5 0.5
C32 A:YOC901 1.4 63.3 0.5
C28 A:YOC901 1.8 60.1 0.5
F34 A:YOC901 2.0 64.5 0.5
C27 A:YOC901 2.1 58.9 0.5
F35 A:YOC901 2.1 65.0 0.5
F34 A:YOC901 2.1 67.8 0.5
F33 A:YOC901 2.3 65.9 0.5
C28 A:YOC901 2.4 61.2 0.5
C29 A:YOC901 2.8 59.7 0.5
C29 A:YOC901 3.2 58.4 0.5
C26 A:YOC901 3.5 58.0 0.5
CB A:ALA217 3.6 21.5 1.0
CA A:ALA217 3.6 23.1 1.0
C27 A:YOC901 3.6 59.2 0.5
N A:ALA217 3.7 22.8 1.0
O A:LEU213 3.9 25.3 1.0
C A:LEU216 4.0 22.7 1.0
CB A:LEU216 4.1 22.7 1.0
C30 A:YOC901 4.2 59.2 0.5
C30 A:YOC901 4.2 58.8 0.5
F31 A:YOC901 4.3 57.7 0.5
CE2 A:PHE273 4.3 32.4 1.0
C25 A:YOC901 4.4 59.2 0.5
O A:LEU216 4.4 25.0 1.0
CD2 A:PHE273 4.4 33.4 1.0
CA A:LEU216 4.7 22.4 1.0
CZ3 A:TRP260 4.7 29.8 1.0
C26 A:YOC901 4.8 59.8 0.5
C A:LEU213 5.0 23.1 1.0

Fluorine binding site 5 out of 8 in 7g4b

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Fluorine binding site 5 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:64.5
occ:0.50
 F34 A:YOC901 0.0 64.5 0.5
F35 A:YOC901 0.7 65.0 0.5
C32 A:YOC901 1.3 62.5 0.5
C32 A:YOC901 1.7 63.3 0.5
F33 A:YOC901 2.0 64.0 0.5
F35 A:YOC901 2.1 63.1 0.5
F33 A:YOC901 2.1 65.9 0.5
F34 A:YOC901 2.4 67.8 0.5
C28 A:YOC901 2.4 60.1 0.5
C28 A:YOC901 2.9 61.2 0.5
C29 A:YOC901 3.0 58.4 0.5
CD1 A:ILE167 3.4 28.4 1.0
CG2 A:ILE167 3.4 23.1 1.0
C27 A:YOC901 3.5 59.2 0.5
C27 A:YOC901 3.5 58.9 0.5
CE2 A:PHE273 3.7 32.4 1.0
CB A:ILE167 4.0 25.2 1.0
C29 A:YOC901 4.0 59.7 0.5
CG1 A:ILE167 4.1 26.2 1.0
CD2 A:PHE273 4.1 33.4 1.0
C30 A:YOC901 4.4 58.8 0.5
SD A:MET512 4.6 30.2 1.0
CE A:MET512 4.7 27.6 1.0
C26 A:YOC901 4.7 58.0 0.5
C26 A:YOC901 4.8 59.8 0.5
CZ A:PHE273 4.8 32.5 1.0

Fluorine binding site 6 out of 8 in 7g4b

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Fluorine binding site 6 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:67.8
occ:0.50
 F34 A:YOC901 0.0 67.8 0.5
F33 A:YOC901 0.7 65.9 0.5
C32 A:YOC901 1.3 62.5 0.5
C32 A:YOC901 1.3 63.3 0.5
C28 A:YOC901 1.9 60.1 0.5
F35 A:YOC901 2.1 65.0 0.5
F35 A:YOC901 2.1 63.1 0.5
F33 A:YOC901 2.1 64.0 0.5
F34 A:YOC901 2.4 64.5 0.5
C28 A:YOC901 2.4 61.2 0.5
C29 A:YOC901 2.6 58.4 0.5
C27 A:YOC901 2.9 58.9 0.5
C27 A:YOC901 3.2 59.2 0.5
C29 A:YOC901 3.4 59.7 0.5
CB A:LEU216 3.5 22.7 1.0
CD1 A:LEU216 3.7 25.9 1.0
C30 A:YOC901 3.9 58.8 0.5
C26 A:YOC901 4.1 58.0 0.5
CG A:LEU216 4.2 24.0 1.0
CG2 A:ILE167 4.2 23.1 1.0
O A:LEU213 4.3 25.3 1.0
C26 A:YOC901 4.5 59.8 0.5
C25 A:YOC901 4.5 59.2 0.5
C30 A:YOC901 4.6 59.2 0.5
CB A:SER169 4.7 28.9 1.0
CA A:LEU216 4.7 22.4 1.0
CD2 A:LEU213 4.7 23.9 1.0
C A:LEU216 4.7 22.7 1.0
CG1 A:VAL356 4.8 21.4 1.0
N A:ALA217 4.8 22.8 1.0
CD2 A:LEU216 5.0 25.5 1.0
CA A:LEU213 5.0 24.1 1.0

Fluorine binding site 7 out of 8 in 7g4b

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Fluorine binding site 7 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:63.1
occ:0.50
 F35 A:YOC901 0.0 63.1 0.5
F33 A:YOC901 0.7 64.0 0.5
C32 A:YOC901 1.3 62.5 0.5
C32 A:YOC901 1.8 63.3 0.5
F34 A:YOC901 2.1 64.5 0.5
F34 A:YOC901 2.1 67.8 0.5
F33 A:YOC901 2.1 65.9 0.5
F35 A:YOC901 2.4 65.0 0.5
C28 A:YOC901 2.4 60.1 0.5
C27 A:YOC901 2.8 58.9 0.5
C28 A:YOC901 3.0 61.2 0.5
N A:ALA217 3.3 22.8 1.0
CA A:ALA217 3.3 23.1 1.0
C A:LEU216 3.4 22.7 1.0
C29 A:YOC901 3.5 59.7 0.5
CB A:LEU216 3.5 22.7 1.0
CB A:ALA217 3.6 21.5 1.0
C29 A:YOC901 3.7 58.4 0.5
O A:LEU216 3.7 25.0 1.0
O A:LEU213 3.9 25.3 1.0
CA A:LEU216 4.1 22.4 1.0
C26 A:YOC901 4.2 58.0 0.5
C27 A:YOC901 4.2 59.2 0.5
CE A:MET512 4.6 27.6 1.0
CE2 A:PHE273 4.8 32.4 1.0
C A:ALA217 4.8 24.8 1.0
CG A:LEU216 4.8 24.0 1.0
C30 A:YOC901 4.8 58.8 0.5
C30 A:YOC901 4.9 59.2 0.5
CD1 A:LEU216 4.9 25.9 1.0
F31 A:YOC901 4.9 57.7 0.5
N A:LEU216 5.0 20.9 1.0
CD2 A:PHE273 5.0 33.4 1.0

Fluorine binding site 8 out of 8 in 7g4b

Go back to Fluorine Binding Sites List in 7g4b
Fluorine binding site 8 out of 8 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 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- (Trifluoromethyl)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)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:65.0
occ:0.50
 F35 A:YOC901 0.0 65.0 0.5
F34 A:YOC901 0.7 64.5 0.5
C32 A:YOC901 1.2 62.5 0.5
C32 A:YOC901 1.3 63.3 0.5
C28 A:YOC901 1.9 60.1 0.5
F33 A:YOC901 2.0 65.9 0.5
F34 A:YOC901 2.1 67.8 0.5
F33 A:YOC901 2.1 64.0 0.5
F35 A:YOC901 2.4 63.1 0.5
C29 A:YOC901 2.4 58.4 0.5
C28 A:YOC901 2.4 61.2 0.5
C27 A:YOC901 2.8 59.2 0.5
C27 A:YOC901 3.2 58.9 0.5
CG2 A:ILE167 3.3 23.1 1.0
C29 A:YOC901 3.6 59.7 0.5
C30 A:YOC901 3.7 58.8 0.5
CD1 A:ILE167 3.7 28.4 1.0
CE2 A:PHE273 3.9 32.4 1.0
CB A:ILE167 3.9 25.2 1.0
CD2 A:PHE273 4.1 33.4 1.0
C26 A:YOC901 4.1 59.8 0.5
C26 A:YOC901 4.3 58.0 0.5
CG1 A:ILE167 4.3 26.2 1.0
C25 A:YOC901 4.5 59.2 0.5
C30 A:YOC901 4.7 59.2 0.5
CB A:ALA304 4.7 28.1 1.0
F31 A:YOC901 4.9 58.0 0.5
C25 A:YOC901 4.9 60.0 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

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