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Chlorine in PDB 7g44: Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm, PDB code: 7g44 was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.85 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.798, 91.706, 119.736, 90, 90, 90
R / Rfree (%) 18.9 / 22.6

Other elements in 7g44:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm also contains other interesting chemical elements:

Calcium (Ca) 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 Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm (pdb code 7g44). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm, PDB code: 7g44:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7g44

Go back to Chlorine Binding Sites List in 7g44
Chlorine binding site 1 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 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 Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:42.3
occ:1.00
 CL21 A:YF0901 0.0 42.3 1.0
C19 A:YF0901 1.7 30.6 1.0
C18 A:YF0901 2.7 22.9 1.0
C20 A:YF0901 2.8 27.6 1.0
CD2 A:LEU216 3.3 14.0 0.3
CG2 A:ILE167 3.7 12.7 1.0
CG A:LEU216 4.0 12.2 0.3
C17 A:YF0901 4.1 25.4 1.0
C15 A:YF0901 4.1 25.1 1.0
CB A:SER169 4.1 20.1 1.0
CB A:LEU216 4.3 11.5 0.3
CD1 A:LEU216 4.3 13.8 0.7
CB A:LEU216 4.3 11.5 0.7
OG A:SER169 4.4 25.7 1.0
C16 A:YF0901 4.6 25.3 1.0
CD2 A:LEU213 4.7 14.2 1.0
CB A:ILE167 4.8 13.1 1.0
CE2 A:PHE273 4.8 22.6 1.0
CD2 A:PHE273 4.9 19.7 1.0
O A:LEU213 4.9 13.1 1.0
CD1 A:ILE167 4.9 18.5 1.0
CG A:LEU216 5.0 10.0 0.7

Chlorine binding site 2 out of 5 in 7g44

Go back to Chlorine Binding Sites List in 7g44
Chlorine binding site 2 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 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 Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:26.4
occ:1.00
 CL22 A:YF0901 0.0 26.4 1.0
C17 A:YF0901 1.8 25.4 1.0
C18 A:YF0901 2.8 22.9 1.0
C16 A:YF0901 2.8 25.3 1.0
CZ A:PHE274 3.5 34.0 1.0
O A:LEU213 3.6 13.1 1.0
CH2 A:TRP260 3.8 19.0 1.0
C A:LEU213 3.8 10.1 1.0
CB A:ALA217 3.8 13.3 1.0
CZ3 A:TRP260 4.0 17.6 1.0
CD1 A:TYR214 4.1 13.3 1.0
CA A:TYR214 4.1 8.4 1.0
C19 A:YF0901 4.1 30.6 1.0
C15 A:YF0901 4.1 25.1 1.0
N A:TYR214 4.1 11.0 1.0
CB A:LEU213 4.1 13.2 1.0
CE1 A:PHE274 4.2 33.8 1.0
CE2 A:PHE274 4.2 38.0 1.0
CA A:LEU213 4.6 10.2 1.0
C20 A:YF0901 4.6 27.6 1.0
CB A:TYR214 4.7 11.8 1.0
CG A:TYR214 4.9 13.0 1.0
CE1 A:TYR214 4.9 14.1 1.0

Chlorine binding site 3 out of 5 in 7g44

Go back to Chlorine Binding Sites List in 7g44
Chlorine binding site 3 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:27.6
occ:1.00
 NH1 A:ARG746 2.4 14.8 0.5
O A:HOH1654 2.8 42.8 1.0
O A:HOH1457 2.9 23.1 1.0
CZ A:ARG746 3.3 14.5 0.5
NH2 A:ARG746 3.4 14.6 0.5
N A:GLU749 3.6 15.5 1.0
NH1 A:ARG746 3.7 15.7 0.5
CE1 A:PHE625 3.9 20.6 1.0
CA A:THR748 3.9 17.4 1.0
C A:THR748 4.2 18.1 1.0
CZ A:PHE625 4.2 16.9 1.0
CB A:GLU749 4.3 28.3 1.0
CB A:THR748 4.3 21.6 1.0
O A:HOH1228 4.4 34.0 1.0
CE2 A:TYR605 4.4 17.7 1.0
CA A:GLU749 4.5 25.1 1.0
NE A:ARG746 4.5 16.4 0.5
CG2 A:THR748 4.6 19.5 1.0
O A:ASP747 4.7 11.9 1.0
CD2 A:TYR605 4.7 13.5 1.0
O A:HOH1789 4.8 32.1 1.0
CZ A:ARG746 4.9 19.4 0.5
CG2 A:ILE624 5.0 22.6 1.0

Chlorine binding site 4 out of 5 in 7g44

Go back to Chlorine Binding Sites List in 7g44
Chlorine binding site 4 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:29.0
occ:1.00
 NZ A:LYS208 3.0 37.0 1.0
NH1 A:ARG391 3.3 24.4 1.0
N A:ASN230 3.4 21.4 1.0
CA A:GLY229 3.6 18.4 1.0
N A:SER231 3.8 23.6 1.0
C A:GLY229 4.0 21.4 1.0
CG1 A:VAL385 4.0 19.3 1.0
O A:SER231 4.1 21.0 1.0
CA A:ASN230 4.3 23.6 1.0
CE A:LYS208 4.4 25.8 1.0
CZ A:ARG391 4.4 20.6 1.0
O A:HOH1041 4.4 33.7 1.0
CB A:ASN230 4.4 24.2 1.0
CD1 A:LEU389 4.5 21.2 1.0
C A:ASN230 4.6 27.9 1.0
CG A:LYS208 4.6 20.2 1.0
NH2 A:ARG391 4.6 22.3 1.0
CB A:SER231 4.6 24.8 1.0
CA A:SER231 4.7 24.7 1.0
CD2 A:LEU389 4.7 23.9 1.0
CG A:LEU389 4.8 22.2 1.0
CD A:LYS208 4.8 21.6 1.0
C A:SER231 4.9 26.8 1.0
O A:HOH1238 5.0 29.3 1.0
N A:GLY229 5.0 12.9 1.0

Chlorine binding site 5 out of 5 in 7g44

Go back to Chlorine Binding Sites List in 7g44
Chlorine binding site 5 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2-(4-Sulfamoylbenzoyl)-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)C1CCC(CC1)S(=O)(=O)N)C(=O)OCC1CC(Cc(C1) Cl)Cl with IC50=0.0573624 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:30.9
occ:1.00
 NH2 A:ARG710 3.0 22.3 1.0
ND2 A:ASN801 3.0 14.9 1.0
O A:HOH1382 3.1 24.8 1.0
O A:HOH1691 3.3 29.4 1.0
O A:HOH1130 3.3 28.2 1.0
CD A:ARG710 3.5 20.2 1.0
CG A:ASN801 4.0 16.6 1.0
CB A:ASN801 4.1 14.4 1.0
CZ A:ARG710 4.1 20.3 1.0
CB A:ALA707 4.1 12.6 1.0
NE A:ARG710 4.3 21.3 1.0
CA A:ALA707 4.3 15.4 1.0
N A:ASN801 4.5 13.8 1.0
CG A:ARG710 4.6 20.1 1.0
O A:ALA707 4.7 14.4 1.0
OG A:SER807 4.8 18.6 1.0
CA A:ASN801 4.9 14.9 1.0
O A:HOH1800 5.0 36.2 1.0
C A:ALA707 5.0 11.3 1.0

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
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