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Chlorine in PDB 7g7r: Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm, PDB code: 7g7r was solved by M.Stihle, J.Benz, D.Hunziker, A.Pfiffner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.88 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.366, 91.833, 119.942, 90, 90, 90
R / Rfree (%) 18.7 / 24.2

Other elements in 7g7r:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm also contains other interesting chemical elements:

Sodium (Na) 1 atom
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-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm (pdb code 7g7r). 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 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm, PDB code: 7g7r:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g7r

Go back to Chlorine Binding Sites List in 7g7r
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 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-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:57.4
occ:1.00
 N A:ASN230 3.3 43.0 1.0
NH1 A:ARG391 3.5 39.2 1.0
CA A:GLY229 3.6 30.3 1.0
N A:SER231 3.9 46.7 1.0
C A:GLY229 3.9 40.4 1.0
CE A:LYS208 4.0 34.9 1.0
CA A:ASN230 4.2 47.1 1.0
O A:SER231 4.3 43.5 1.0
CG1 A:VAL385 4.4 38.7 1.0
CD2 A:LEU389 4.4 35.6 1.0
CG A:LYS208 4.4 31.0 1.0
CB A:ASN230 4.4 47.9 1.0
CD1 A:LEU389 4.5 33.5 1.0
C A:ASN230 4.6 48.9 1.0
CZ A:ARG391 4.6 39.0 1.0
CG A:LEU389 4.7 32.4 1.0
CD A:LYS208 4.7 33.5 1.0
CB A:SER231 4.7 51.0 1.0
CA A:SER231 4.8 46.8 1.0
NH2 A:ARG391 4.9 37.0 1.0

Chlorine binding site 2 out of 3 in 7g7r

Go back to Chlorine Binding Sites List in 7g7r
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 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-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:32.5
occ:1.00
 CL17 A:YBL902 0.0 32.5 1.0
C11 A:YBL902 1.7 30.9 1.0
C16 A:YBL902 2.7 29.4 1.0
C7 A:YBL902 2.7 30.0 1.0
C3 A:YBL902 3.0 30.8 1.0
O A:PHE305 3.2 26.9 1.0
OG A:SER169 3.3 54.6 1.0
CB A:ALA304 3.6 26.3 1.0
C A:PHE305 3.7 29.8 1.0
C20 A:YBL902 3.9 31.1 1.0
C12 A:YBL902 4.0 29.8 1.0
CB A:TYR306 4.0 29.5 1.0
CB A:SER169 4.1 35.0 1.0
N A:PHE305 4.1 28.4 1.0
N A:TYR306 4.1 26.3 1.0
CA A:TYR306 4.2 27.8 1.0
C1 A:YBL902 4.3 32.4 1.0
C A:ALA304 4.4 29.6 1.0
CA A:ALA304 4.4 27.8 1.0
O A:ILE167 4.4 30.3 1.0
N A:SER169 4.4 27.4 1.0
C18 A:YBL902 4.5 28.8 1.0
O A:PHE273 4.5 45.3 1.0
CA A:PHE305 4.6 28.9 1.0
CD1 A:TYR306 4.7 33.3 1.0
CA A:SER169 4.8 30.8 1.0
CG A:TYR306 4.8 34.0 1.0
CG2 A:ILE167 4.9 24.4 1.0
CD2 A:PHE273 4.9 33.5 1.0
C6 A:YBL902 5.0 32.1 1.0

Chlorine binding site 3 out of 3 in 7g7r

Go back to Chlorine Binding Sites List in 7g7r
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 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-[(Z)-1-Butan-2- Yloxy-2-(2,4-Dichlorophenyl)Ethenyl]Pyridine, I.E. Smiles C(=C\C1C(Cc(CC1)Cl)Cl)(/C1CCCNC1)\O[C@@H](Cc)C with IC50=0.375554 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:35.2
occ:1.00
 CL21 A:YBL902 0.0 35.2 1.0
C20 A:YBL902 1.8 31.1 1.0
C16 A:YBL902 2.7 29.4 1.0
C18 A:YBL902 2.7 28.8 1.0
CE A:MET512 4.0 25.7 1.0
C11 A:YBL902 4.0 30.9 1.0
CE2 A:PHE273 4.0 34.6 1.0
CG2 A:ILE167 4.0 24.4 1.0
C12 A:YBL902 4.0 29.8 1.0
CB A:LEU216 4.0 27.0 1.0
C A:LEU216 4.1 27.5 1.0
N A:ALA217 4.2 26.3 1.0
CD1 A:ILE167 4.2 27.9 1.0
SD A:MET512 4.3 31.2 1.0
O A:LEU216 4.3 29.1 1.0
CA A:ALA217 4.3 25.3 1.0
CD2 A:PHE273 4.5 33.5 1.0
C7 A:YBL902 4.5 30.0 1.0
CB A:ALA217 4.7 24.1 1.0
CB A:ILE167 4.7 28.5 1.0
CG1 A:ILE167 4.7 27.2 1.0
CA A:LEU216 4.7 26.4 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 17:12:08 2025

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