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Chlorine in PDB 7g6w: Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm, PDB code: 7g6w 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 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.963, 91.824, 119.643, 90, 90, 90
R / Rfree (%) 18.4 / 22.3

Other elements in 7g6w:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm (pdb code 7g6w). 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]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm, PDB code: 7g6w:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g6w

Go back to Chlorine Binding Sites List in 7g6w
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 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]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:38.2
occ:1.00
 CL3 A:XJQ901 0.0 38.2 1.0
C7 A:XJQ901 1.7 31.4 1.0
C8 A:XJQ901 2.7 28.5 1.0
C6 A:XJQ901 2.7 30.2 1.0
CL4 A:XJQ901 3.1 35.1 1.0
O A:LEU213 3.6 18.7 1.0
O A:HOH1464 3.6 31.1 1.0
C A:LEU213 3.8 16.8 1.0
CE1 A:PHE274 3.9 30.9 1.0
C9 A:XJQ901 4.0 27.3 1.0
CB A:LEU213 4.0 18.0 1.0
CH2 A:TRP260 4.0 23.9 1.0
C5 A:XJQ901 4.0 27.9 1.0
N A:TYR214 4.1 16.0 1.0
CA A:TYR214 4.1 16.4 1.0
CD1 A:TYR214 4.1 18.7 1.0
CZ A:PHE274 4.1 30.0 1.0
CZ3 A:TRP260 4.3 22.3 1.0
CB A:ALA217 4.3 17.6 1.0
C10 A:XJQ901 4.5 27.9 1.0
CA A:LEU213 4.5 17.7 1.0
CB A:TYR214 4.6 17.5 1.0
CD1 A:PHE274 4.7 30.0 1.0
CG A:TYR214 4.8 18.8 1.0
CE2 A:PHE274 5.0 29.1 1.0
CB A:PHE273 5.0 27.6 1.0

Chlorine binding site 2 out of 3 in 7g6w

Go back to Chlorine Binding Sites List in 7g6w
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 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]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:35.1
occ:1.00
 CL4 A:XJQ901 0.0 35.1 1.0
C6 A:XJQ901 1.7 30.2 1.0
C7 A:XJQ901 2.7 31.4 1.0
C5 A:XJQ901 2.7 27.9 1.0
CL3 A:XJQ901 3.1 38.2 1.0
CB A:LEU213 3.7 18.0 1.0
CZ3 A:TRP254 3.8 27.0 1.0
CE1 A:PHE274 3.8 30.9 1.0
CD2 A:PHE210 3.8 33.5 1.0
CH2 A:TRP254 3.9 25.9 1.0
O A:PHE210 3.9 20.0 1.0
C10 A:XJQ901 4.0 27.9 1.0
C8 A:XJQ901 4.0 28.5 1.0
N A:TYR214 4.0 16.0 1.0
CE2 A:PHE210 4.1 33.3 1.0
CG A:PHE210 4.2 27.4 1.0
CA A:PHE210 4.3 20.8 1.0
CB A:TYR214 4.3 17.5 1.0
C A:LEU213 4.3 16.8 1.0
CD1 A:LEU213 4.4 22.6 1.0
CA A:TYR214 4.5 16.4 1.0
C9 A:XJQ901 4.5 27.3 1.0
CB A:PHE210 4.5 23.4 1.0
CZ A:PHE274 4.5 30.0 1.0
CA A:LEU213 4.6 17.7 1.0
C A:PHE210 4.6 18.1 1.0
CD1 A:PHE274 4.6 30.0 1.0
CG A:LEU213 4.7 19.6 1.0
CZ A:PHE210 4.7 31.2 1.0
CD1 A:PHE210 4.7 28.0 1.0
CD1 A:TYR214 4.9 18.7 1.0
CG A:TYR214 5.0 18.8 1.0
O A:LEU213 5.0 18.7 1.0

Chlorine binding site 3 out of 3 in 7g6w

Go back to Chlorine Binding Sites List in 7g6w
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 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]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:51.8
occ:1.00
 CB A:CYS85 3.6 28.6 1.0
N A:CYS85 3.6 27.9 1.0
SG A:CYS85 3.8 30.8 1.0
C A:SER83 3.9 36.7 1.0
CA A:SER83 3.9 37.6 1.0
N A:SER84 4.0 33.7 1.0
CD A:LYS80 4.1 31.4 1.0
CA A:CYS85 4.2 31.1 1.0
NZ A:LYS80 4.3 34.8 1.0
O A:SER83 4.4 37.5 1.0
O A:CYS85 4.4 29.2 1.0
O A:HOH1046 4.4 46.4 1.0
CA A:LYS80 4.6 29.8 1.0
O A:CYS79 4.7 28.7 1.0
C A:SER84 4.7 30.6 1.0
CE A:LYS80 4.7 34.9 1.0
C A:CYS85 4.8 30.6 1.0
CB A:SER83 4.8 41.4 1.0
CA A:SER84 4.9 32.2 1.0
N A:SER83 4.9 31.9 1.0
O A:LYS80 4.9 33.2 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: Sun Jul 13 01:13:58 2025

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