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Chlorine in PDB 7g4i: Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm, PDB code: 7g4i was solved by M.Stihle, J.Benz, D.Hunziker, G.Tang, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.59 / 2.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.907, 93.091, 121.363, 90, 90, 90
R / Rfree (%) 20.6 / 27.1

Other elements in 7g4i:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm (pdb code 7g4i). 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 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm, PDB code: 7g4i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g4i

Go back to Chlorine Binding Sites List in 7g4i
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 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 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:73.4
occ:1.00
 CL33 A:Y2Q902 0.0 73.4 1.0
C25 A:Y2Q902 1.7 59.6 1.0
C26 A:Y2Q902 2.7 56.1 1.0
C24 A:Y2Q902 2.8 60.1 1.0
CD1 A:TYR214 3.7 35.1 1.0
O A:LEU213 3.8 33.0 1.0
CH2 A:TRP260 3.9 38.3 1.0
CA A:TYR214 3.9 36.6 1.0
C A:LEU213 3.9 32.9 1.0
C27 A:Y2Q902 3.9 58.8 1.0
N A:TYR214 3.9 32.6 1.0
CZ A:PHE274 4.0 77.6 1.0
C23 A:Y2Q902 4.1 58.6 1.0
CB A:LEU213 4.2 33.7 1.0
CZ3 A:TRP260 4.3 40.0 1.0
CB A:TYR214 4.4 36.6 1.0
CB A:ALA217 4.4 36.4 1.0
CE2 A:PHE274 4.4 78.0 1.0
CG A:TYR214 4.5 35.9 1.0
CE1 A:TYR214 4.5 37.1 1.0
C28 A:Y2Q902 4.5 59.6 1.0
CE1 A:PHE274 4.6 80.0 1.0
CA A:LEU213 4.7 33.6 1.0
CZ2 A:TRP260 5.0 37.6 1.0

Chlorine binding site 2 out of 2 in 7g4i

Go back to Chlorine Binding Sites List in 7g4i
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 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 1H-Benzotriazol-5- Yl-[Rac-(3AR,6AS)-5-[2-(3,5-Dichlorophenyl)Ethylsulfonyl]-3,3A,4,5,6, 6A-Hexahydro-1H-Cyclopenta[C]Pyrrol-2-Yl]Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H](C2)S(=O)(=O) CCC1CC(Cc(C1)Cl)Cl with IC50=0.129444 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:77.0
occ:1.00
 CL34 A:Y2Q902 0.0 77.0 1.0
C27 A:Y2Q902 1.7 58.8 1.0
C26 A:Y2Q902 2.6 56.1 1.0
C28 A:Y2Q902 2.7 59.6 1.0
C25 A:Y2Q902 3.9 59.6 1.0
C23 A:Y2Q902 3.9 58.6 1.0
CD2 A:PHE273 4.3 51.7 1.0
CD1 A:LEU216 4.3 49.4 1.0
CG2 A:ILE167 4.3 33.6 1.0
C24 A:Y2Q902 4.4 60.1 1.0
CD2 A:LEU213 4.4 34.4 1.0
OG A:SER169 4.5 40.5 1.0
CE2 A:PHE273 4.5 50.6 1.0
CB A:SER169 4.5 40.5 1.0
CB A:LEU216 4.7 42.5 1.0
O A:LEU213 4.8 33.0 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 16:54:58 2025

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