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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: Sat Feb 8 17:03:35 2025

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