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Chlorine in PDB 7g6s: Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm, PDB code: 7g6s 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) 42.78 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.23, 91.611, 119.792, 90, 90, 90
R / Rfree (%) 18.6 / 22.9

Other elements in 7g6s:

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm (pdb code 7g6s). 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 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm, PDB code: 7g6s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6s

Go back to Chlorine Binding Sites List in 7g6s
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 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 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:57.2
occ:1.00
 N A:ASN230 3.2 48.9 1.0
NH1 A:ARG391 3.4 37.1 1.0
CA A:GLY229 3.6 38.8 1.0
N A:SER231 3.9 49.1 1.0
C A:GLY229 3.9 45.1 1.0
CE A:LYS208 4.0 38.6 1.0
CA A:ASN230 4.2 50.0 1.0
CD1 A:LEU389 4.3 42.3 1.0
CG1 A:VAL385 4.3 41.8 1.0
CG A:LYS208 4.3 31.0 1.0
O A:SER231 4.4 46.3 1.0
CB A:ASN230 4.4 48.1 1.0
C A:ASN230 4.5 52.2 1.0
CZ A:ARG391 4.5 38.9 1.0
CG A:LEU389 4.6 43.4 1.0
CD2 A:LEU389 4.7 45.0 1.0
CB A:SER231 4.7 54.0 1.0
CD A:LYS208 4.7 33.3 1.0
CA A:SER231 4.8 48.1 1.0
NH2 A:ARG391 4.9 37.3 1.0
N A:GLY229 5.0 31.3 1.0

Chlorine binding site 2 out of 2 in 7g6s

Go back to Chlorine Binding Sites List in 7g6s
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 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 6-Chloro-3-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridin-3-Yl]-1H-Pyrazolo[3,4-B]Pyridine, I.E. Smiles N1=C(C2C(N1)Nc(CC2)Cl)C1CC(C(NC1)OC1CCOCC1)C1CC1 with IC50=1.82666 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:80.0
occ:1.00
 CL26 A:XHH904 0.0 80.0 1.0
C7 A:XHH904 1.7 79.0 1.0
N6 A:XHH904 2.6 73.7 1.0
C8 A:XHH904 2.7 75.6 1.0
O A:HOH1005 3.4 44.7 1.0
C5 A:XHH904 3.8 67.4 1.0
C9 A:XHH904 4.0 69.7 1.0
C4 A:XHH904 4.4 63.2 1.0
OH A:TYR306 4.8 40.2 1.0
CE2 A:TYR306 4.8 36.9 1.0
CE2 A:PHE210 4.9 57.8 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 01:13:30 2025

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