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Chlorine in PDB 7g2t: Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm, PDB code: 7g2t 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) 45.51 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.605, 91.023, 117.171, 90, 90, 90
R / Rfree (%) 17.6 / 20.6

Other elements in 7g2t:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm (pdb code 7g2t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm, PDB code: 7g2t:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g2t

Go back to Chlorine Binding Sites List in 7g2t
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 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-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:26.0
occ:1.00
 CL28 A:XUO902 0.0 26.0 1.0
C24 A:XUO902 1.7 22.2 1.0
C23 A:XUO902 2.7 20.7 1.0
C25 A:XUO902 2.7 22.2 1.0
C27 A:XUO902 3.0 24.9 1.0
O A:LEU213 3.5 15.7 1.0
CB A:ALA217 3.9 17.0 1.0
N A:ALA217 3.9 16.5 1.0
CD2 A:PHE273 3.9 20.7 1.0
CB A:LEU216 3.9 18.0 1.0
C26 A:XUO902 4.0 21.2 1.0
C22 A:XUO902 4.0 20.9 1.0
CA A:ALA217 4.1 17.1 1.0
CE2 A:PHE273 4.1 22.4 1.0
C A:LEU216 4.4 17.8 1.0
C A:LEU213 4.5 15.9 1.0
C21 A:XUO902 4.5 21.3 1.0
CD1 A:LEU216 4.7 28.2 1.0
CA A:LEU216 4.8 16.2 1.0
CA A:LEU213 4.9 15.9 1.0

Chlorine binding site 2 out of 3 in 7g2t

Go back to Chlorine Binding Sites List in 7g2t
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 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-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:35.7
occ:1.00
 CL28 A:XUO903 0.0 35.7 1.0
C24 A:XUO903 1.7 32.0 1.0
C23 A:XUO903 2.7 34.0 1.0
C25 A:XUO903 2.7 33.2 1.0
C27 A:XUO903 3.0 35.9 1.0
CE3 A:TRP254 3.3 20.7 1.0
CE1 A:TYR214 3.5 17.6 1.0
CD2 A:TRP254 3.6 19.0 1.0
CZ2 A:TRP260 3.7 21.2 1.0
CH2 A:TRP260 3.7 21.3 1.0
CZ3 A:TRP254 3.8 21.3 1.0
CD1 A:TYR214 3.8 16.7 1.0
C26 A:XUO903 4.0 33.2 1.0
C30 A:XUO902 4.0 20.8 1.0
C22 A:XUO903 4.0 29.1 1.0
CG A:TRP254 4.1 21.7 1.0
C31 A:XUO902 4.1 23.5 1.0
CE2 A:TRP254 4.2 22.9 1.0
CZ A:TYR214 4.4 17.3 1.0
C10 A:XUO903 4.4 31.7 1.0
CH2 A:TRP254 4.4 24.2 1.0
CB A:TRP254 4.4 21.8 1.0
C21 A:XUO903 4.5 35.2 1.0
CZ2 A:TRP254 4.7 22.6 1.0
C29 A:XUO902 4.7 21.4 1.0
OH A:TYR214 4.8 18.3 1.0
CD1 A:TRP254 4.8 23.2 1.0
CG A:TYR214 4.9 15.7 1.0
O A:HOH1414 4.9 32.4 1.0
NE1 A:TRP254 4.9 22.1 1.0

Chlorine binding site 3 out of 3 in 7g2t

Go back to Chlorine Binding Sites List in 7g2t
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 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 1H-Benzotriazol-5- Yl-[3-[(2-Tert-Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8- Tetrahydro-1H-Pyrazolo[3,4-D]Azepin-6-Yl]Methanone, I.E. Smiles C12C(Cc(CC1)C(=O)N1CCC3=C(CC1)Nn=C3OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)N=NN2 with IC50=0.295297 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:39.9
occ:1.00
 N A:ASN230 3.2 24.6 1.0
NH1 A:ARG391 3.4 24.8 1.0
CA A:GLY229 3.6 22.1 1.0
N A:SER231 3.8 25.1 1.0
C A:GLY229 3.9 23.9 1.0
O A:SER231 4.1 23.5 1.0
CG1 A:VAL385 4.1 25.6 1.0
CA A:ASN230 4.2 28.5 1.0
CB A:ASN230 4.4 30.5 1.0
CD2 A:LEU389 4.4 31.3 1.0
CD1 A:LEU389 4.5 25.8 1.0
O A:HOH1087 4.5 39.6 1.0
CZ A:ARG391 4.5 20.6 1.0
C A:ASN230 4.5 26.3 1.0
CE A:LYS208 4.6 27.6 1.0
CB A:SER231 4.6 32.3 1.0
CG A:LEU389 4.6 25.3 1.0
CG A:LYS208 4.7 23.0 1.0
CA A:SER231 4.7 27.3 1.0
NH2 A:ARG391 4.7 20.6 1.0
C A:SER231 4.9 22.8 1.0
N A:GLY229 4.9 19.9 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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