Atomistry » Chlorine » PDB 7g57-7g6o » 7g6h
Atomistry »
  Chlorine »
    PDB 7g57-7g6o »
      7g6h »

Chlorine in PDB 7g6h: Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm, PDB code: 7g6h was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.57 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.855, 91.412, 119.157, 90, 90, 90
R / Rfree (%) 19 / 24.3

Other elements in 7g6h:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm (pdb code 7g6h). 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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm, PDB code: 7g6h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g6h

Go back to Chlorine Binding Sites List in 7g6h
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:31.5
occ:1.00
 CL13 A:XG2902 0.0 31.5 1.0
C3 A:XG2902 1.7 25.1 1.0
C2 A:XG2902 2.7 25.5 1.0
C4 A:XG2902 2.7 25.6 1.0
C12 A:XG2902 3.0 24.5 1.0
O A:LEU213 3.6 22.0 1.0
CB A:ALA217 3.8 19.9 1.0
N A:ALA217 3.8 19.9 1.0
CD2 A:PHE273 3.9 26.8 1.0
CB A:LEU216 3.9 24.8 1.0
CA A:ALA217 4.0 21.2 1.0
C5 A:XG2902 4.0 24.8 1.0
C7 A:XG2902 4.0 25.7 1.0
CE2 A:PHE273 4.0 28.3 1.0
C A:LEU216 4.2 21.6 1.0
C6 A:XG2902 4.5 26.3 1.0
C A:LEU213 4.6 19.8 1.0
CA A:LEU216 4.7 22.6 1.0
O A:LEU216 4.8 21.9 1.0
CD1 A:LEU216 4.9 33.0 1.0
CD1 A:ILE167 5.0 22.1 1.0
CA A:LEU213 5.0 21.8 1.0

Chlorine binding site 2 out of 2 in 7g6h

Go back to Chlorine Binding Sites List in 7g6h
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 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 3-[(2-Tert-Butyl-4- Chloro-5-Methylphenoxy)Methyl]-1H-Pyrazole, I.E. Smiles O(C1CC(C(CC1C(C)(C)C)Cl)C)CC1=Nnc=C1 with IC50=0.0632907 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:53.0
occ:1.00
 N A:ASN230 3.2 51.8 1.0
NH1 A:ARG391 3.5 39.1 1.0
CA A:GLY229 3.7 37.1 1.0
CE A:LYS208 3.9 34.7 1.0
C A:GLY229 3.9 47.4 1.0
N A:SER231 4.0 49.6 1.0
CA A:ASN230 4.1 58.9 1.0
CD1 A:LEU389 4.1 43.0 1.0
CG1 A:VAL385 4.2 37.8 1.0
CB A:ASN230 4.3 56.1 1.0
O A:SER231 4.5 44.4 1.0
CG A:LEU389 4.5 39.0 1.0
CD2 A:LEU389 4.5 44.5 1.0
C A:ASN230 4.6 56.1 1.0
CG A:LYS208 4.6 30.5 1.0
CZ A:ARG391 4.6 37.9 1.0
CD A:LYS208 4.9 32.8 1.0
NZ A:LYS208 4.9 37.4 1.0
NH2 A:ARG391 5.0 38.6 1.0
CA A:SER231 5.0 44.9 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 01:12:42 2025

Last articles

Mg in 6JWT
Mg in 6JWU
Mg in 6JWR
Mg in 6JWS
Mg in 6JWP
Mg in 6JWQ
Mg in 6JUP
Mg in 6JUW
Mg in 6JUO
Mg in 6JUN
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy