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Chlorine in PDB 7g7m: Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm, PDB code: 7g7m was solved by M.Stihle, J.Benz, D.Hunziker, E.Martin-Rainer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.91 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.073, 91.82, 120.696, 90, 90, 90
R / Rfree (%) 19.2 / 25.6

Other elements in 7g7m:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm (pdb code 7g7m). 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 N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm, PDB code: 7g7m:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g7m

Go back to Chlorine Binding Sites List in 7g7m
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 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 N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:36.9
occ:1.00
 CL31 A:XW6901 0.0 36.9 1.0
C29 A:XW6901 1.7 34.1 1.0
C30 A:XW6901 2.7 32.1 1.0
C28 A:XW6901 2.7 33.4 1.0
CL32 A:XW6901 3.2 33.9 1.0
CB A:LEU213 3.7 20.1 1.0
CZ3 A:TRP254 3.8 27.0 1.0
CD2 A:PHE210 3.9 29.9 1.0
CE1 A:PHE274 3.9 33.6 1.0
N A:TYR214 4.0 18.9 1.0
C25 A:XW6901 4.0 32.7 1.0
C27 A:XW6901 4.1 32.8 1.0
O A:PHE210 4.1 17.7 1.0
CH2 A:TRP254 4.2 26.8 1.0
CE2 A:PHE210 4.2 30.1 1.0
CD1 A:LEU213 4.3 20.9 1.0
CB A:TYR214 4.4 19.0 1.0
C A:LEU213 4.4 18.6 1.0
CG A:PHE210 4.4 27.9 1.0
CA A:PHE210 4.5 21.5 1.0
CA A:TYR214 4.5 18.9 1.0
CD1 A:PHE274 4.5 35.7 1.0
C26 A:XW6901 4.5 32.0 1.0
CA A:LEU213 4.6 19.5 1.0
CG A:LEU213 4.7 20.9 1.0
CD1 A:TYR214 4.7 18.4 1.0
CB A:PHE210 4.7 25.0 1.0
C A:PHE210 4.8 19.2 1.0
CZ A:PHE274 4.8 33.8 1.0
O34 A:XW6901 4.9 33.0 1.0
CG A:TYR214 5.0 18.1 1.0

Chlorine binding site 2 out of 3 in 7g7m

Go back to Chlorine Binding Sites List in 7g7m
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 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 N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:33.9
occ:1.00
 CL32 A:XW6901 0.0 33.9 1.0
C28 A:XW6901 1.7 33.4 1.0
C27 A:XW6901 2.7 32.8 1.0
C29 A:XW6901 2.7 34.1 1.0
CL31 A:XW6901 3.2 36.9 1.0
O A:LEU213 3.7 18.9 1.0
C A:LEU213 3.9 18.6 1.0
C26 A:XW6901 4.0 32.0 1.0
C30 A:XW6901 4.0 32.1 1.0
CE1 A:PHE274 4.0 33.6 1.0
CD1 A:TYR214 4.0 18.4 1.0
N A:TYR214 4.1 18.9 1.0
CA A:TYR214 4.1 18.9 1.0
CB A:LEU213 4.1 20.1 1.0
CB A:ALA217 4.2 16.7 1.0
CH2 A:TRP260 4.2 23.3 1.0
CZ3 A:TRP260 4.3 23.4 1.0
CZ A:PHE274 4.5 33.8 1.0
C25 A:XW6901 4.5 32.7 1.0
CD1 A:PHE274 4.6 35.7 1.0
CA A:LEU213 4.7 19.5 1.0
CB A:TYR214 4.7 19.0 1.0
CB A:PHE273 4.8 30.4 1.0
CG A:TYR214 4.8 18.1 1.0
CE1 A:TYR214 4.9 18.7 1.0

Chlorine binding site 3 out of 3 in 7g7m

Go back to Chlorine Binding Sites List in 7g7m
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 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 N-[(3,4- Dichlorophenyl)Methyl]-N-Methyl-2-[4-Oxo-6-[4-(1,3-Thiazol-2-Yl) Piperazin-1-Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles N1=C(Sc=C1) N1CCN(CC1)C1CCC2N=Cn(Cc(=O)N(C)CC3CCC(C(C3)Cl)Cl)C(=O)C2C1 with IC50=0.0764342 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:41.0
occ:1.00
 N A:ASN230 3.3 40.1 1.0
NH1 A:ARG391 3.5 28.9 1.0
CA A:GLY229 3.7 33.3 1.0
N A:SER231 3.7 41.8 1.0
CE A:LYS208 3.8 27.7 1.0
C A:GLY229 3.9 36.1 1.0
O A:SER231 3.9 39.7 1.0
CA A:ASN230 4.2 43.1 1.0
CB A:ASN230 4.2 43.9 1.0
CG A:LYS208 4.2 24.2 1.0
CG1 A:VAL385 4.3 28.9 1.0
CD1 A:LEU389 4.4 22.3 1.0
CD A:LYS208 4.5 25.9 1.0
C A:ASN230 4.5 41.7 1.0
CZ A:ARG391 4.5 27.9 1.0
CB A:SER231 4.6 41.4 1.0
CA A:SER231 4.6 40.5 1.0
CD2 A:LEU389 4.6 22.5 1.0
CG A:LEU389 4.7 22.9 1.0
C A:SER231 4.7 37.9 1.0
NH2 A:ARG391 4.7 27.3 1.0
NZ A:LYS208 4.9 31.0 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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