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Chlorine in PDB 7g55: Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm, PDB code: 7g55 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) 46.02 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.022, 92.042, 120.659, 90, 90, 90
R / Rfree (%) 19 / 23.5

Other elements in 7g55:

The structure of Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 1 atom
Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm (pdb code 7g55). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm, PDB code: 7g55:

Chlorine binding site 1 out of 1 in 7g55

Go back to Chlorine Binding Sites List in 7g55
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with [3-Chloro-5- (Trifluoromethoxy)Phenyl]Methyl Rac-(3AR,6AS)-2-(1H-Benzotriazole-5- Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5-Carboxylate, I.E. Smiles C1N(C[C@@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O) OCC1CC(Cc(C1)Cl)Oc(F)(F)F with IC50=0.00942633 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:43.9
occ:1.00
 CL30 A:Y68902 0.0 43.9 1.0
C28 A:Y68902 1.7 39.0 1.0
C29 A:Y68902 2.7 40.7 1.0
C27 A:Y68902 2.7 37.6 1.0
O A:LEU213 3.6 24.3 1.0
CH2 A:TRP260 3.7 32.5 1.0
CZ A:PHE274 3.7 51.0 1.0
CE1 A:PHE274 3.8 54.1 1.0
C A:LEU213 3.9 23.5 1.0
CZ3 A:TRP260 3.9 27.5 1.0
C26 A:Y68902 4.0 40.3 1.0
C24 A:Y68902 4.0 43.0 1.0
CB A:ALA217 4.1 25.6 1.0
CD1 A:TYR214 4.1 29.3 1.0
CB A:LEU213 4.1 23.0 1.0
N A:TYR214 4.2 22.1 1.0
CA A:TYR214 4.2 23.3 1.0
C25 A:Y68902 4.5 39.3 1.0
CA A:LEU213 4.6 24.6 1.0
CE2 A:PHE274 4.7 49.8 1.0
CB A:TYR214 4.8 26.5 1.0
CZ2 A:TRP260 4.9 35.3 1.0
CD1 A:PHE274 4.9 55.2 1.0
CG A:TYR214 4.9 27.1 1.0
CE1 A:TYR214 4.9 30.4 1.0
F33 A:Y68902 5.0 42.4 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 16:59:03 2025

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