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Chlorine in PDB 7g6t: Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm, PDB code: 7g6t 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) 48.73 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.02, 91.656, 119.628, 90, 90, 90
R / Rfree (%) 19.2 / 23.9

Other elements in 7g6t:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm (pdb code 7g6t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm, PDB code: 7g6t:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g6t

Go back to Chlorine Binding Sites List in 7g6t
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 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 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:71.2
occ:1.00
 CL14 A:XIC901 0.0 71.2 1.0
C7 A:XIC901 1.8 70.5 1.0
C9 A:XIC901 2.6 67.1 1.0
C2 A:XIC901 2.9 70.9 1.0
O12 A:XIC901 3.2 78.5 1.0
S1 A:XIC901 3.5 71.9 1.0
CE1 A:PHE249 3.5 58.7 1.0
C17 A:XIC901 3.6 66.4 1.0
N5 A:XIC901 3.7 71.7 1.0
CZ2 A:TRP254 3.9 36.1 1.0
CD1 A:PHE249 3.9 62.2 1.0
C8 A:XIC901 3.9 68.1 1.0
CD1 A:PHE274 4.0 69.7 1.0
CE1 A:PHE274 4.1 70.8 1.0
CH2 A:TRP254 4.1 40.2 1.0
C6 A:XIC901 4.2 63.9 1.0
O A:LYS248 4.3 68.6 1.0
CZ A:PHE249 4.3 60.4 1.0
CE A:LYS248 4.5 68.0 1.0
C3 A:XIC901 4.6 63.8 1.0
CG A:PHE274 4.6 67.5 1.0
C18 A:XIC901 4.6 65.6 1.0
C21 A:XIC901 4.7 67.0 1.0
CD A:LYS248 4.7 64.6 1.0
CG A:LYS248 4.7 64.7 1.0
CZ A:PHE274 4.7 67.9 1.0
CE2 A:PHE210 4.7 56.0 1.0
CE2 A:TRP254 4.7 37.8 1.0
O11 A:XIC901 4.9 68.1 1.0
CG A:PHE249 4.9 62.8 1.0

Chlorine binding site 2 out of 3 in 7g6t

Go back to Chlorine Binding Sites List in 7g6t
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 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 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:74.3
occ:1.00
 CL15 A:XIC901 0.0 74.3 1.0
C8 A:XIC901 1.7 68.1 1.0
C9 A:XIC901 2.6 67.1 1.0
C3 A:XIC901 2.7 63.8 1.0
C4 A:XIC901 3.1 53.9 1.0
O13 A:XIC901 3.5 52.4 1.0
N10 A:XIC901 3.7 45.3 1.0
CD1 A:PHE210 3.7 47.6 1.0
CB A:LEU213 3.8 26.7 1.0
CD1 A:LEU213 3.8 28.5 1.0
C7 A:XIC901 3.9 70.5 1.0
CG A:PHE210 3.9 45.8 1.0
C6 A:XIC901 4.0 63.9 1.0
CE1 A:PHE210 4.0 51.8 1.0
CH2 A:TRP254 4.2 40.2 1.0
CZ3 A:TRP254 4.2 37.8 1.0
CD2 A:PHE210 4.3 51.3 1.0
CA A:PHE210 4.3 33.0 1.0
CZ A:PHE210 4.4 52.8 1.0
CB A:PHE210 4.4 37.1 1.0
CG A:LEU213 4.4 30.0 1.0
C2 A:XIC901 4.5 70.9 1.0
CE2 A:PHE210 4.5 56.0 1.0
O A:PHE210 4.6 30.0 1.0
N A:TYR214 4.7 26.5 1.0
C16 A:XIC901 4.7 42.3 1.0
CA A:LEU213 5.0 27.1 1.0
C A:LEU213 5.0 26.5 1.0

Chlorine binding site 3 out of 3 in 7g6t

Go back to Chlorine Binding Sites List in 7g6t
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 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 2,4-Dichloro-N- Phenyl-5-Piperidin-1-Ylsulfonylbenzamide, I.E. Smiles S(=O)(=O) (C1CC(C(=O)NC2CCCCC2)C(CC1CL)Cl)N1CCCCC1 with IC50=3.54684 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:53.8
occ:1.00
 N A:ASN230 3.3 49.1 1.0
NH1 A:ARG391 3.5 41.9 1.0
CA A:GLY229 3.8 40.4 1.0
CE A:LYS208 3.9 36.9 1.0
N A:SER231 4.0 54.3 1.0
C A:GLY229 4.1 45.8 1.0
CA A:ASN230 4.2 55.6 1.0
CB A:ASN230 4.3 56.0 1.0
CD1 A:LEU389 4.3 42.8 1.0
CG1 A:VAL385 4.3 39.5 1.0
CG A:LYS208 4.4 31.9 1.0
CD2 A:LEU389 4.4 43.3 1.0
O A:SER231 4.5 53.3 1.0
CG A:LEU389 4.6 40.4 1.0
C A:ASN230 4.6 57.1 1.0
CZ A:ARG391 4.6 43.1 1.0
CD A:LYS208 4.7 34.2 1.0
CB A:SER231 4.8 59.0 1.0
NH2 A:ARG391 4.9 44.0 1.0
CA A:SER231 4.9 54.1 1.0
NZ A:LYS208 4.9 41.6 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 17:07:26 2025

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