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Chlorine in PDB 7g33: Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm, PDB code: 7g33 was solved by M.Stihle, J.Benz, D.Hunziker, J.Plancher, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.81 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.176, 91.747, 119.809, 90, 90, 90
R / Rfree (%) 18.5 / 22.2

Other elements in 7g33:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
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 (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm (pdb code 7g33). 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 (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm, PDB code: 7g33:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g33

Go back to Chlorine Binding Sites List in 7g33
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 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 (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:45.6
occ:1.00
 CL31 A:XHQ902 0.0 45.6 1.0
C27 A:XHQ902 1.7 39.8 1.0
C28 A:XHQ902 2.6 31.8 1.0
C26 A:XHQ902 2.8 35.0 1.0
C29 A:XHQ902 3.8 29.6 1.0
CG2 A:ILE167 3.9 18.0 1.0
C25 A:XHQ902 4.0 37.8 1.0
CB A:LEU216 4.1 14.2 1.0
CD1 A:LEU216 4.2 18.7 1.0
CB A:SER169 4.3 20.5 1.0
OG A:SER169 4.4 29.4 1.0
C30 A:XHQ902 4.5 34.3 1.0
CD2 A:LEU213 4.6 19.3 1.0
O A:LEU213 4.7 13.0 1.0
CD2 A:PHE273 4.8 23.5 1.0
CE2 A:PHE273 4.8 25.8 1.0
CG A:LEU216 4.8 17.2 1.0
CB A:ILE167 5.0 17.8 1.0

Chlorine binding site 2 out of 2 in 7g33

Go back to Chlorine Binding Sites List in 7g33
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 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 (3,5- Dichlorophenyl)Methyl 7-(3H-Benzotriazole-5-Carbonylamino)-5-Oxa-2- Azaspiro[3.4]Octane-2-Carboxylate, I.E. Smiles C12(C[C@@H](CO1) Nc(=O)C1CC3C(CC1)N=NN3)Cn(C2)C(=O)OCC1CC(Cc(C1)Cl)Cl with IC50=0.00754101 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:32.2
occ:1.00
 CL32 A:XHQ902 0.0 32.2 1.0
C29 A:XHQ902 1.7 29.6 1.0
C30 A:XHQ902 2.6 34.3 1.0
C28 A:XHQ902 2.6 31.8 1.0
O A:LEU213 3.5 13.0 1.0
CZ A:PHE274 3.7 41.6 1.0
CH2 A:TRP260 3.8 20.2 1.0
C A:LEU213 3.8 11.9 1.0
C27 A:XHQ902 3.9 39.8 1.0
CB A:ALA217 3.9 17.9 1.0
C25 A:XHQ902 3.9 37.8 1.0
CZ3 A:TRP260 3.9 18.9 1.0
CB A:LEU213 4.1 14.0 1.0
CE1 A:PHE274 4.1 42.6 1.0
CD1 A:TYR214 4.1 15.2 1.0
N A:TYR214 4.1 12.3 1.0
CA A:TYR214 4.2 12.4 1.0
C26 A:XHQ902 4.4 35.0 1.0
CA A:LEU213 4.5 13.2 1.0
CE2 A:PHE274 4.5 40.6 1.0
CB A:TYR214 4.8 13.2 1.0
CG A:TYR214 5.0 14.2 1.0
CE1 A:TYR214 5.0 16.4 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 16:48:59 2025

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