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Chlorine in PDB 7g75: Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm, PDB code: 7g75 was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.78 / 1.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.092, 91.569, 119.971, 90, 90, 90
R / Rfree (%) 18.9 / 22.2

Other elements in 7g75:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Potassium (K) 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm (pdb code 7g75). 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-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm, PDB code: 7g75:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g75

Go back to Chlorine Binding Sites List in 7g75
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 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-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:42.5
occ:1.00
 N A:ASN230 3.3 24.5 1.0
NH1 A:ARG391 3.4 25.2 1.0
CA A:GLY229 3.5 20.3 1.0
N A:SER231 3.8 29.4 1.0
C A:GLY229 3.8 23.2 1.0
O A:SER231 4.1 28.0 1.0
CG1 A:VAL385 4.2 27.2 1.0
CA A:ASN230 4.3 28.7 1.0
O A:HOH1039 4.4 39.8 1.0
CZ A:ARG391 4.4 24.3 1.0
CD1 A:LEU389 4.5 26.2 1.0
CB A:SER231 4.5 33.6 1.0
CE A:LYS208 4.5 26.3 1.0
CB A:ASN230 4.6 28.9 1.0
C A:ASN230 4.6 30.0 1.0
NH2 A:ARG391 4.6 26.8 1.0
CA A:SER231 4.7 30.1 1.0
CG A:LYS208 4.7 21.2 1.0
CG A:LEU389 4.8 25.0 1.0
N A:GLY229 4.8 18.3 1.0
C A:SER231 4.9 28.4 1.0
CD2 A:LEU389 5.0 27.7 1.0

Chlorine binding site 2 out of 2 in 7g75

Go back to Chlorine Binding Sites List in 7g75
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 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-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- (Trifluoromethoxy)Benzamide, I.E. Smiles C1C(C(Cc(C1)C(=O)N) C1CC(C(CC1OCC1=Nnc(=O)N1C)C)Cl)Oc(F)(F)F with IC50=0.187764 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:19.0
occ:1.00
 CL15 A:Y2Z902 0.0 19.0 1.0
C8 A:Y2Z902 1.7 17.9 1.0
C9 A:Y2Z902 2.7 18.9 1.0
C7 A:Y2Z902 2.7 18.5 1.0
C14 A:Y2Z902 3.0 17.7 1.0
O A:LEU213 3.5 13.3 1.0
CB A:ALA217 3.7 15.0 1.0
N A:ALA217 3.8 13.8 1.0
CD2 A:PHE273 3.9 17.6 1.0
CA A:ALA217 3.9 13.9 1.0
CD2 A:LEU216 4.0 10.6 0.3
C10 A:Y2Z902 4.0 21.0 1.0
C12 A:Y2Z902 4.0 20.3 1.0
CE2 A:PHE273 4.1 18.6 1.0
CG A:LEU216 4.1 11.0 0.3
CB A:LEU216 4.2 15.1 0.7
CB A:LEU216 4.3 11.7 0.3
CZ3 A:TRP260 4.3 18.5 1.0
C A:LEU216 4.4 13.6 1.0
C11 A:Y2Z902 4.4 20.6 1.0
C A:LEU213 4.5 13.4 1.0
CA A:LEU216 4.9 14.2 0.7
O A:LEU216 4.9 15.7 1.0
CA A:LEU216 4.9 12.8 0.3
CB A:LEU213 5.0 15.6 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 17:07:25 2025

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