Atomistry » Chlorine » PDB 7g57-7g6o » 7g6o
Atomistry »
  Chlorine »
    PDB 7g57-7g6o »
      7g6o »

Chlorine in PDB 7g6o: Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm, PDB code: 7g6o 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) 48.93 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.79, 91.977, 119.81, 90, 90, 90
R / Rfree (%) 19.2 / 24.5

Other elements in 7g6o:

The structure of Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm (pdb code 7g6o). 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 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm, PDB code: 7g6o:

Chlorine binding site 1 out of 1 in 7g6o

Go back to Chlorine Binding Sites List in 7g6o
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 6-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 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-[(3AR,6AR)-5-[5- Cyclopropyl-6-(Oxan-4-Yloxy)Pyridine-3-Carbonyl]-1,3,3A,4,6,6A- Hexahydropyrrolo[3,4-C]Pyrrole-2-Carbonyl]Pyridine-3-Sulfonamide, I.E. Smiles N1(C[C@@H]2[C@@H](C1)Cn(C2)C(=O)C1CC(C(NC1)OC1CCOCC1) C1CC1)C(=O)C1NCC(CC1)S(=O)(=O)N with IC50=0.0360867 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:47.5
occ:1.00
 N A:ASN230 3.3 43.9 1.0
NH1 A:ARG391 3.5 39.9 1.0
N A:SER231 3.7 50.5 1.0
CA A:GLY229 3.8 33.9 1.0
C A:GLY229 4.0 41.1 1.0
CE A:LYS208 4.1 47.5 1.0
CA A:ASN230 4.1 45.9 1.0
O A:SER231 4.2 48.8 1.0
CB A:ASN230 4.2 43.4 1.0
CG1 A:VAL385 4.2 44.3 1.0
CB A:SER231 4.3 52.5 1.0
C A:ASN230 4.4 49.0 1.0
CA A:SER231 4.5 47.4 1.0
CG A:LYS208 4.6 36.1 1.0
CZ A:ARG391 4.7 40.1 1.0
CD1 A:LEU389 4.7 38.8 1.0
NZ A:LYS208 4.8 49.4 1.0
C A:SER231 4.8 44.3 1.0
CD A:LYS208 4.9 41.0 1.0
CG A:LEU389 5.0 36.5 1.0
NH2 A:ARG391 5.0 41.4 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 17:05:39 2025

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy