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Chlorine in PDB 7g50: Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm, PDB code: 7g50 was solved by M.Stihle, J.Benz, D.Hunziker, R.Canesso, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.01 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.216, 92.018, 120.717, 90, 90, 90
R / Rfree (%) 20.5 / 25.6

Other elements in 7g50:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm (pdb code 7g50). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm, PDB code: 7g50:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7g50

Go back to Chlorine Binding Sites List in 7g50
Chlorine binding site 1 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 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- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:43.6
occ:1.00
 CL22 A:XVQ901 0.0 43.6 1.0
C18 A:XVQ901 1.7 42.0 1.0
C21 A:XVQ901 2.7 42.1 1.0
C14 A:XVQ901 2.7 41.8 1.0
C11 A:XVQ901 3.0 40.3 1.0
C7 A:XVQ901 3.5 32.7 1.0
O15 A:XVQ901 3.6 44.2 1.0
C3 A:XVQ901 3.8 29.2 1.0
CB A:LEU213 3.9 20.9 1.0
CG A:PHE210 3.9 30.6 1.0
C19 A:XVQ901 4.0 46.2 1.0
C26 A:XVQ901 4.0 42.7 1.0
CD1 A:PHE210 4.0 32.6 1.0
CD1 A:LEU213 4.0 23.0 1.0
CH2 A:TRP254 4.1 30.0 1.0
CA A:PHE210 4.1 26.2 1.0
O A:PHE210 4.1 24.5 1.0
CZ3 A:TRP254 4.2 29.6 1.0
C12 A:XVQ901 4.3 31.1 1.0
CB A:PHE210 4.3 29.2 1.0
CD2 A:PHE210 4.3 33.2 1.0
CE1 A:PHE210 4.4 32.6 1.0
C9 A:XVQ901 4.5 31.0 1.0
C23 A:XVQ901 4.5 42.7 1.0
CG A:LEU213 4.6 23.9 1.0
C A:PHE210 4.6 24.3 1.0
C16 A:XVQ901 4.7 30.3 1.0
CE2 A:PHE210 4.7 32.2 1.0
N A:TYR214 4.7 20.4 1.0
CZ A:PHE210 4.7 33.0 1.0
C1 A:XVQ901 4.8 27.6 1.0
CA A:LEU213 4.9 20.6 1.0
C A:LEU213 4.9 20.9 1.0

Chlorine binding site 2 out of 4 in 7g50

Go back to Chlorine Binding Sites List in 7g50
Chlorine binding site 2 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 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- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:53.3
occ:1.00
 CL24 A:XVQ901 0.0 53.3 1.0
C19 A:XVQ901 1.7 46.2 1.0
C14 A:XVQ901 2.7 41.8 1.0
C23 A:XVQ901 2.7 42.7 1.0
C11 A:XVQ901 3.0 40.3 1.0
O15 A:XVQ901 3.4 44.2 1.0
CH2 A:TRP260 3.7 29.8 1.0
C7 A:XVQ901 3.7 32.7 1.0
CZ2 A:TRP260 3.8 30.8 1.0
C18 A:XVQ901 3.9 42.0 1.0
C26 A:XVQ901 4.0 42.7 1.0
C3 A:XVQ901 4.0 29.2 1.0
CB A:PHE274 4.0 34.9 1.0
N A:PHE274 4.4 32.7 1.0
C21 A:XVQ901 4.5 42.1 1.0
CZ3 A:TRP260 4.6 30.6 1.0
C9 A:XVQ901 4.6 31.0 1.0
CA A:PHE274 4.7 35.3 1.0
CD1 A:PHE274 4.8 37.9 1.0
CB A:PHE273 4.8 30.9 1.0
CE2 A:TRP260 4.8 30.4 1.0
CG A:PHE274 4.8 37.5 1.0

Chlorine binding site 3 out of 4 in 7g50

Go back to Chlorine Binding Sites List in 7g50
Chlorine binding site 3 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:43.2
occ:1.00
 CL27 A:XVQ901 0.0 43.2 1.0
C26 A:XVQ901 1.7 42.7 1.0
C21 A:XVQ901 2.7 42.1 1.0
C23 A:XVQ901 2.7 42.7 1.0
CD A:LYS248 3.5 42.8 1.0
CE1 A:PHE249 3.5 33.4 1.0
CE1 A:PHE274 3.7 40.2 1.0
CD1 A:PHE249 3.9 36.5 1.0
CD1 A:PHE274 3.9 37.9 1.0
C18 A:XVQ901 4.0 42.0 1.0
C19 A:XVQ901 4.0 46.2 1.0
CE A:LYS248 4.0 42.5 1.0
CZ2 A:TRP254 4.1 27.3 1.0
CZ A:PHE249 4.2 35.3 1.0
CG A:LYS248 4.2 39.0 1.0
CE2 A:PHE210 4.3 32.2 1.0
CH2 A:TRP254 4.4 30.0 1.0
CZ A:PHE274 4.5 37.2 1.0
C14 A:XVQ901 4.5 41.8 1.0
CZ A:PHE210 4.5 33.0 1.0
CB A:LYS248 4.8 36.8 1.0
O A:LYS248 4.8 42.2 1.0
CG A:PHE249 4.8 38.0 1.0
CG A:PHE274 4.9 37.5 1.0
C A:LYS248 5.0 38.1 1.0

Chlorine binding site 4 out of 4 in 7g50

Go back to Chlorine Binding Sites List in 7g50
Chlorine binding site 4 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Rat Autotaxin in Complex with 3-[[2- Methylsulfanyl-5-(2,4,6-Trichlorobenzoyl)Phenyl]Methyl]-1H-Pyridazin- 6-One, I.E. Smiles C1(C(Ccc(C1)C(=O)C1C(Cc(CC1CL)Cl)Cl)Sc) CC1=Nnc(=O)C=C1 with IC50=1.03291 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:44.5
occ:1.00
 N A:ASN230 3.2 40.7 1.0
CA A:GLY229 3.5 31.2 1.0
NH1 A:ARG391 3.6 29.3 1.0
N A:SER231 3.7 37.2 1.0
O A:SER231 3.7 38.1 1.0
NZ A:LYS208 3.7 46.2 1.0
C A:GLY229 3.7 33.3 1.0
CA A:ASN230 4.1 42.1 1.0
CB A:ASN230 4.3 38.1 1.0
CG1 A:VAL385 4.4 28.5 1.0
CB A:SER231 4.4 43.2 1.0
C A:ASN230 4.4 37.8 1.0
CD1 A:LEU389 4.4 29.6 1.0
CG A:LYS208 4.5 29.0 1.0
CA A:SER231 4.5 40.0 1.0
C A:SER231 4.5 37.1 1.0
CE A:LYS208 4.6 41.1 1.0
CZ A:ARG391 4.7 30.5 1.0
CD2 A:LEU389 4.7 31.7 1.0
CG A:LEU389 4.8 29.2 1.0
O A:GLY229 4.9 37.0 1.0
N A:GLY229 4.9 26.3 1.0
NH2 A:ARG391 4.9 29.6 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 16:59:04 2025

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