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Chlorine in PDB 7g4q: Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm, PDB code: 7g4q 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) 48.82 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.95, 91.983, 120.009, 90, 90, 90
R / Rfree (%) 17.9 / 22.4

Other elements in 7g4q:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm (pdb code 7g4q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm, PDB code: 7g4q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g4q

Go back to Chlorine Binding Sites List in 7g4q
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 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- Cyanophenyl)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) C#N with IC50=0.729656 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:27.9
occ:0.50
 CL32 A:XU6902 0.0 27.9 0.5
C33 A:XU6902 0.7 35.6 0.5
N34 A:XU6902 1.0 46.6 0.5
C28 A:XU6902 1.7 29.2 0.5
C26 A:XU6902 2.0 30.3 0.5
C27 A:XU6902 2.7 24.6 0.5
C29 A:XU6902 2.7 26.6 0.5
C25 A:XU6902 2.8 27.7 0.5
C27 A:XU6902 2.9 26.6 0.5
CG2 A:ILE167 3.8 23.1 1.0
C24 A:XU6902 3.9 25.7 0.5
C26 A:XU6902 3.9 22.9 0.5
C24 A:XU6902 4.0 29.0 0.5
CB A:SER169 4.0 25.8 1.0
CD1 A:LEU216 4.1 32.6 1.0
C28 A:XU6902 4.1 27.1 0.5
OG A:SER169 4.2 30.2 1.0
CB A:LEU216 4.3 20.1 1.0
C25 A:XU6902 4.4 21.0 0.5
CD2 A:LEU213 4.5 19.5 1.0
C29 A:XU6902 4.6 24.9 0.5
O A:LEU213 4.8 17.3 1.0
CG A:LEU216 4.8 25.9 1.0
CB A:ILE167 4.8 18.9 1.0
CG1 A:VAL356 4.9 21.4 1.0

Chlorine binding site 2 out of 2 in 7g4q

Go back to Chlorine Binding Sites List in 7g4q
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with (3-Chloro-5- Cyanophenyl)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) C#N with IC50=0.729656 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:33.6
occ:0.50
 CL32 A:XU6902 0.0 33.6 0.5
C33 A:XU6902 0.5 25.9 0.5
N34 A:XU6902 0.8 22.4 0.5
C28 A:XU6902 1.7 27.1 0.5
C26 A:XU6902 1.9 22.9 0.5
C27 A:XU6902 2.7 26.6 0.5
C29 A:XU6902 2.7 24.9 0.5
C25 A:XU6902 2.9 21.0 0.5
C27 A:XU6902 2.9 24.6 0.5
O A:LEU213 3.5 17.3 1.0
CH2 A:TRP260 3.6 24.1 1.0
CZ A:PHE274 3.8 39.9 1.0
CZ3 A:TRP260 3.8 25.6 1.0
C A:LEU213 3.9 17.1 1.0
CB A:ALA217 3.9 21.1 1.0
C26 A:XU6902 4.0 30.3 0.5
CE1 A:PHE274 4.0 47.8 1.0
C24 A:XU6902 4.0 29.0 0.5
CA A:TYR214 4.1 16.5 1.0
CD1 A:TYR214 4.1 20.2 1.0
N A:TYR214 4.1 16.4 1.0
C28 A:XU6902 4.2 29.2 0.5
CB A:LEU213 4.2 18.1 1.0
C24 A:XU6902 4.2 25.7 0.5
C25 A:XU6902 4.5 27.7 0.5
CA A:LEU213 4.6 19.2 1.0
CB A:TYR214 4.7 19.6 1.0
C29 A:XU6902 4.7 26.6 0.5
CE2 A:PHE274 4.8 46.2 1.0
CG A:TYR214 4.9 19.6 1.0
CZ2 A:TRP260 4.9 27.8 1.0
CE1 A:TYR214 5.0 18.4 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 16:57:03 2025

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