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Chlorine in PDB 7g67: Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One, PDB code: 7g67 was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.11 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.629, 92.367, 120.587, 90, 90, 90
R / Rfree (%) 20.1 / 23.9

Other elements in 7g67:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One also contains other interesting chemical elements:

Sodium (Na) 2 atoms
Calcium (Ca) 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-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One (pdb code 7g67). 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-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One, PDB code: 7g67:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g67

Go back to Chlorine Binding Sites List in 7g67
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One


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-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:42.3
occ:1.00
 CL19 A:XHL901 0.0 42.3 1.0
C18 A:XHL901 1.7 41.2 1.0
C23 A:XHL901 2.7 39.2 1.0
C22 A:XHL901 2.7 40.4 1.0
C20 A:XHL901 4.0 39.2 1.0
C21 A:XHL901 4.0 41.1 1.0
CD2 A:PHE273 4.1 32.8 1.0
CB A:LEU216 4.1 29.3 1.0
CE2 A:PHE273 4.2 34.3 1.0
CB A:ALA217 4.2 25.0 1.0
N A:ALA217 4.3 27.4 1.0
CA A:ALA217 4.4 26.2 1.0
O A:LEU213 4.4 25.1 1.0
CG2 A:ILE167 4.4 27.0 1.0
C17 A:XHL901 4.5 40.4 1.0
C A:LEU216 4.5 28.6 1.0
CD1 A:ILE167 4.7 29.9 1.0
O A:LEU216 4.9 28.7 1.0
CA A:LEU216 5.0 27.7 1.0

Chlorine binding site 2 out of 3 in 7g67

Go back to Chlorine Binding Sites List in 7g67
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One


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-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:63.8
occ:1.00
 CL19 A:XHL902 0.0 63.8 1.0
C18 A:XHL902 1.7 62.0 1.0
C22 A:XHL902 2.7 63.2 1.0
C23 A:XHL902 2.7 58.4 1.0
C16 A:XHL901 3.6 50.6 1.0
CB A:LEU213 3.8 26.2 1.0
CZ3 A:TRP254 3.8 38.3 1.0
C13 A:XHL901 3.9 56.2 1.0
C21 A:XHL902 4.0 59.5 1.0
C20 A:XHL902 4.0 59.4 1.0
N A:TYR214 4.1 25.0 1.0
CH2 A:TRP254 4.1 38.6 1.0
CB A:TYR214 4.3 27.5 1.0
C A:LEU213 4.4 25.8 1.0
O A:PHE210 4.4 28.1 1.0
CA A:TYR214 4.4 24.5 1.0
CD1 A:TYR214 4.5 26.7 1.0
C17 A:XHL902 4.5 61.3 1.0
CD1 A:LEU213 4.6 27.8 1.0
CA A:LEU213 4.7 27.2 1.0
C20 A:XHL901 4.7 39.2 1.0
CG A:TYR214 4.8 26.6 1.0
CA A:PHE210 4.9 30.7 1.0
CG A:LEU213 4.9 28.6 1.0
O A:LEU213 4.9 25.1 1.0
N7 A:XHL901 4.9 58.5 1.0
CE3 A:TRP254 4.9 38.5 1.0
CD2 A:PHE210 5.0 51.4 1.0
N6 A:XHL901 5.0 41.9 1.0

Chlorine binding site 3 out of 3 in 7g67

Go back to Chlorine Binding Sites List in 7g67
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One


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-(1- Acetylpiperidin-4-Yl)-4-[(E)-(4-Chlorophenyl)Diazenyl]-1,4- Dihydropyrazol-5-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:45.5
occ:1.00
 N A:ASN230 3.3 46.5 1.0
NH1 A:ARG391 3.6 45.5 1.0
N A:SER231 3.7 55.2 1.0
CA A:GLY229 3.9 37.3 1.0
CE A:LYS208 3.9 39.3 1.0
C A:GLY229 4.0 39.6 1.0
CG1 A:VAL385 4.2 39.8 1.0
CA A:ASN230 4.2 48.8 1.0
O A:SER231 4.3 58.6 1.0
CG A:LYS208 4.3 32.3 1.0
CB A:ASN230 4.3 49.4 1.0
CD1 A:LEU389 4.4 38.9 1.0
C A:ASN230 4.5 52.5 1.0
CD2 A:LEU389 4.5 39.4 1.0
CB A:SER231 4.5 53.9 0.5
CB A:SER231 4.6 53.9 0.5
CA A:SER231 4.6 53.9 0.5
CG A:LEU389 4.6 40.0 1.0
CD A:LYS208 4.6 35.1 1.0
CA A:SER231 4.6 53.9 0.5
CZ A:ARG391 4.7 43.9 1.0
OG A:SER231 4.8 56.1 0.5
C A:SER231 4.9 55.0 1.0
NH2 A:ARG391 4.9 43.6 1.0
NZ A:LYS208 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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