Atomistry » Chlorine » PDB 7g2l-7g3v » 7g2t
Atomistry »
  Chlorine »
    PDB 7g2l-7g3v »
      7g2t »

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: Sun Jul 13 01:02:27 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy