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Chlorine in PDB 7g2v: Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm, PDB code: 7g2v 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) 48.61 / 1.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.815, 91.549, 119.348, 90, 90, 90
R / Rfree (%) 18 / 21.2

Other elements in 7g2v:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm (pdb code 7g2v). 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm, PDB code: 7g2v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g2v

Go back to Chlorine Binding Sites List in 7g2v
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:27.8
occ:1.00
 CL28 A:XIV901 0.0 27.8 1.0
C24 A:XIV901 1.7 23.3 1.0
C23 A:XIV901 2.6 23.3 1.0
C25 A:XIV901 2.7 22.5 1.0
C27 A:XIV901 3.1 24.1 1.0
CD2 A:LEU216 3.4 16.4 0.3
O A:LEU213 3.6 18.2 1.0
CG A:LEU216 3.7 16.4 0.3
C26 A:XIV901 4.0 24.2 1.0
CD2 A:PHE273 4.0 21.4 1.0
N A:ALA217 4.0 17.0 1.0
CB A:ALA217 4.0 18.7 1.0
C22 A:XIV901 4.0 23.5 1.0
CB A:LEU216 4.0 18.6 0.7
CB A:LEU216 4.0 16.4 0.3
CE2 A:PHE273 4.1 22.6 1.0
CA A:ALA217 4.2 18.2 1.0
C A:LEU216 4.4 17.3 1.0
C21 A:XIV901 4.5 21.6 1.0
C A:LEU213 4.6 16.6 1.0
CD1 A:LEU216 4.8 23.9 0.7
CA A:LEU216 4.8 17.6 0.7
CA A:LEU216 4.8 16.6 0.3
CA A:LEU213 4.8 17.1 1.0
CB A:LEU213 4.9 17.1 1.0
CD2 A:LEU213 5.0 22.6 1.0
CG2 A:ILE167 5.0 19.4 1.0

Chlorine binding site 2 out of 2 in 7g2v

Go back to Chlorine Binding Sites List in 7g2v
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]-2,3-Difluorobenzenesulfonamide, I.E. Smiles C1(C(C(C(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl) C(C)(C)C)F)F)S(=O)(=O)N with IC50=0.0130576 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:37.6
occ:1.00
 N A:ASN230 3.3 26.9 1.0
NH1 A:ARG391 3.4 27.0 1.0
CA A:GLY229 3.5 24.1 1.0
N A:SER231 3.7 28.2 1.0
C A:GLY229 3.9 25.1 1.0
O A:SER231 4.1 29.2 1.0
CG1 A:VAL385 4.2 27.5 1.0
CA A:ASN230 4.2 30.9 1.0
CD1 A:LEU389 4.4 31.4 1.0
CB A:ASN230 4.4 29.6 1.0
CZ A:ARG391 4.5 24.9 1.0
CE A:LYS208 4.5 34.2 1.0
C A:ASN230 4.5 30.6 1.0
CB A:SER231 4.6 37.2 1.0
CA A:SER231 4.7 30.0 1.0
CG A:LYS208 4.7 28.9 1.0
NH2 A:ARG391 4.7 27.1 1.0
CG A:LEU389 4.8 28.9 1.0
CD2 A:LEU389 4.8 32.6 1.0
N A:GLY229 4.8 22.2 1.0
O A:HOH1163 4.9 41.4 1.0
C A:SER231 4.9 27.7 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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