Atomistry » Chlorine » PDB 7g6p-7g7v » 7g70
Atomistry »
  Chlorine »
    PDB 7g6p-7g7v »
      7g70 »

Chlorine in PDB 7g70: Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm, PDB code: 7g70 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) 46.02 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.438, 92.042, 120.427, 90, 90, 90
R / Rfree (%) 20.5 / 24

Other elements in 7g70:

The structure of Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm (pdb code 7g70). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm, PDB code: 7g70:

Chlorine binding site 1 out of 1 in 7g70

Go back to Chlorine Binding Sites List in 7g70
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 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 [(3AS,6AS)-5-[2- (Dimethylamino)-6-(Oxan-4-Ylmethoxy)Pyridine-4-Carbonyl]-1,3,3A,4,6, 6A-Hexahydropyrrolo[3,4-C]Pyrrol-2-Yl]-(1H-Benzotriazol-5-Yl) Methanone, I.E. Smiles C1(CCC2C(C1)N=NN2)C(=O)N1C[C@@H]2[C@@H](C1) Cn(C2)C(=O)C1CC(Nc(C1)OCC1CCOCC1)N(C)C with IC50=0.0094279 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:32.5
occ:1.00
 N A:ASN230 3.3 26.8 1.0
NH1 A:ARG391 3.6 26.6 1.0
N A:SER231 3.7 29.6 1.0
CA A:GLY229 3.7 26.1 1.0
C A:GLY229 4.0 25.1 1.0
CA A:ASN230 4.1 27.9 1.0
CE A:LYS208 4.2 31.1 1.0
CB A:ASN230 4.3 24.5 1.0
CG1 A:VAL385 4.3 28.3 1.0
O A:SER231 4.3 27.9 1.0
CG A:LYS208 4.3 23.3 1.0
C A:ASN230 4.4 31.0 1.0
CB A:SER231 4.5 32.5 1.0
CD1 A:LEU389 4.6 28.9 1.0
CA A:SER231 4.6 32.3 1.0
CD2 A:LEU389 4.6 30.1 1.0
CZ A:ARG391 4.7 28.4 1.0
CD A:LYS208 4.7 27.3 1.0
CG A:LEU389 4.8 27.3 1.0
NH2 A:ARG391 4.9 25.7 1.0
C A:SER231 4.9 28.6 1.0
NZ A:LYS208 5.0 34.8 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: Sat Feb 8 17:07:26 2025

Last articles

K in 7G2G
K in 7G2H
K in 7G2F
K in 7G2O
Ir in 8K0Y
I in 9KU6
I in 9AXJ
Hg in 9D67
Hg in 9D66
Hg in 9D69
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy