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Chlorine in PDB 7g7a: Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm, PDB code: 7g7a was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.01 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.274, 91.77, 120.494, 90, 90, 90
R / Rfree (%) 18.9 / 23.8

Other elements in 7g7a:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Sodium (Na) 1 atom
Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm (pdb code 7g7a). 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 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm, PDB code: 7g7a:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7g7a

Go back to Chlorine Binding Sites List in 7g7a
Chlorine binding site 1 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 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-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:53.7
occ:1.00
 NH1 A:ARG391 3.2 28.4 1.0
N A:ASN230 3.3 31.5 1.0
CA A:GLY229 3.6 28.2 1.0
NZ A:LYS208 3.6 47.2 1.0
N A:SER231 3.7 35.3 1.0
C A:GLY229 3.9 30.0 1.0
CG1 A:VAL385 4.1 31.9 1.0
O A:SER231 4.2 31.6 1.0
CA A:ASN230 4.3 36.1 1.0
CZ A:ARG391 4.4 28.5 1.0
O A:HOH1119 4.4 40.9 1.0
CB A:ASN230 4.4 36.3 1.0
CD1 A:LEU389 4.4 30.3 1.0
CB A:SER231 4.5 39.0 1.0
C A:ASN230 4.5 37.9 1.0
CA A:SER231 4.6 36.5 1.0
NH2 A:ARG391 4.6 27.8 1.0
CG A:LYS208 4.6 27.0 1.0
CG A:LEU389 4.8 29.9 1.0
O A:HOH1277 4.8 39.9 1.0
C A:SER231 4.9 33.8 1.0
CD2 A:LEU389 4.9 33.5 1.0
CE A:LYS208 4.9 40.1 1.0
N A:GLY229 4.9 23.6 1.0

Chlorine binding site 2 out of 4 in 7g7a

Go back to Chlorine Binding Sites List in 7g7a
Chlorine binding site 2 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 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-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:77.7
occ:1.00
 O A:HOH1095 2.9 43.8 1.0
O A:HOH1408 3.0 28.9 1.0
NH2 A:ARG174 3.2 23.8 1.0
N A:GLY863 3.4 80.0 1.0
OG A:SER176 3.8 20.9 1.0
NE A:ARG174 3.9 22.2 1.0
CB A:SER176 4.0 21.6 1.0
CZ A:ARG174 4.1 24.6 1.0
CA A:GLY863 4.1 80.0 1.0
CD1 A:ILE862 4.2 80.0 1.0
CB A:ASN481 4.2 29.6 1.0
CG2 A:ILE862 4.2 80.0 1.0
O A:ASN481 4.2 21.1 1.0
CA A:ILE862 4.3 80.0 1.0
C A:ILE862 4.3 80.0 1.0
C A:ASN481 4.4 22.7 1.0
CB A:ILE862 4.6 80.0 1.0
N A:SER482 4.8 19.2 1.0
CG1 A:ILE862 4.9 80.0 1.0
O A:HOH1171 4.9 40.2 1.0
CG A:ASN481 4.9 40.8 1.0
CA A:ASN481 4.9 23.1 1.0
C A:GLY863 5.0 80.0 1.0
CA A:SER482 5.0 20.6 1.0

Chlorine binding site 3 out of 4 in 7g7a

Go back to Chlorine Binding Sites List in 7g7a
Chlorine binding site 3 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 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-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:59.6
occ:1.00
 ND2 A:ASN801 3.1 21.9 1.0
NH2 A:ARG710 3.1 30.5 1.0
O A:HOH1054 3.3 40.4 1.0
O A:HOH1189 3.3 38.4 1.0
O A:HOH1479 3.4 46.7 1.0
CD A:ARG710 3.8 28.3 1.0
CB A:ALA707 3.9 23.9 1.0
CG A:ASN801 4.1 24.3 1.0
CB A:ASN801 4.1 22.1 1.0
CA A:ALA707 4.2 22.5 1.0
CZ A:ARG710 4.2 31.4 1.0
NE A:ARG710 4.5 31.7 1.0
N A:ASN801 4.5 24.6 1.0
O A:ALA707 4.8 20.1 1.0
CA A:ASN801 4.9 23.4 1.0
O A:HOH1505 4.9 45.5 1.0
CG A:ARG710 5.0 27.5 1.0
OG A:SER807 5.0 27.5 1.0
C A:ALA707 5.0 21.1 1.0

Chlorine binding site 4 out of 4 in 7g7a

Go back to Chlorine Binding Sites List in 7g7a
Chlorine binding site 4 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 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 2-(4-Chlorophenyl)- 7-Methyl-8-Pentylimidazo[1,2-A]Pyrimidin-5-One, I.E. Smiles O=C1N2C=C(C3CCC(Cl)CC3)N=C2N(C(=C1)C)Ccccc with IC50=0.0671599 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl908

b:36.0
occ:1.00
 CL10 A:YAQ908 0.0 36.0 1.0
C9 A:YAQ908 1.7 32.4 1.0
C8 A:YAQ908 2.7 31.1 1.0
C11 A:YAQ908 2.7 31.2 1.0
C7 A:YAQ908 4.0 31.1 1.0
C12 A:YAQ908 4.0 28.6 1.0
CE2 A:PHE273 4.0 26.1 1.0
CA A:ALA217 4.1 18.5 1.0
N A:ALA217 4.1 17.7 1.0
CD1 A:ILE167 4.2 20.5 1.0
CB A:LEU216 4.2 22.0 1.0
C A:LEU216 4.2 19.6 1.0
CB A:ALA217 4.3 19.6 1.0
CD2 A:PHE273 4.3 25.6 1.0
CG2 A:ILE167 4.4 19.2 1.0
O A:LEU216 4.4 18.6 1.0
CE A:MET512 4.4 20.8 1.0
C6 A:YAQ908 4.5 31.7 1.0
O A:LEU213 4.8 17.2 1.0
SD A:MET512 4.8 23.0 1.0
CA A:LEU216 4.9 19.1 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 17:09:54 2025

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