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Chlorine in PDB 7g7k: Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm, PDB code: 7g7k 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) 46.02 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.08, 92.048, 120.021, 90, 90, 90
R / Rfree (%) 19.2 / 23

Other elements in 7g7k:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm (pdb code 7g7k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm, PDB code: 7g7k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g7k

Go back to Chlorine Binding Sites List in 7g7k
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 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-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:30.5
occ:1.00
CL33 A:XTB901 0.0 30.5 1.0
C31 A:XTB901 1.7 23.4 1.0
C28 A:XTB901 2.7 25.9 1.0
C29 A:XTB901 2.7 24.2 1.0
C34 A:XTB901 3.0 22.3 1.0
CD2 A:PHE210 3.6 30.4 1.0
N35 A:XTB901 3.6 24.9 1.0
CB A:LEU213 3.8 18.9 1.0
CE1 A:PHE274 3.8 27.2 1.0
CZ3 A:TRP254 3.8 23.1 1.0
CE2 A:PHE210 3.9 30.8 1.0
CH2 A:TRP254 3.9 24.7 1.0
C27 A:XTB901 4.0 26.3 1.0
C30 A:XTB901 4.1 21.2 1.0
CG A:PHE210 4.1 25.3 1.0
O A:PHE210 4.1 22.4 1.0
CA A:PHE210 4.2 22.1 1.0
CD1 A:LEU213 4.2 21.5 1.0
N A:TYR214 4.3 19.2 1.0
CB A:PHE210 4.5 22.3 1.0
CD1 A:PHE274 4.5 27.1 1.0
C32 A:XTB901 4.5 22.9 1.0
CZ A:PHE210 4.5 29.8 1.0
CD1 A:PHE210 4.6 28.4 1.0
CB A:TYR214 4.6 21.1 1.0
CG A:LEU213 4.7 20.2 1.0
C A:PHE210 4.7 20.0 1.0
C A:LEU213 4.7 18.3 1.0
CZ A:PHE274 4.8 29.0 1.0
CA A:LEU213 4.8 19.3 1.0
CA A:TYR214 4.8 19.0 1.0
CE1 A:PHE210 4.9 32.5 1.0
O11 A:XTB901 5.0 32.1 1.0

Chlorine binding site 2 out of 2 in 7g7k

Go back to Chlorine Binding Sites List in 7g7k
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 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-Chloro-4- Cyanophenyl)Methyl]-N-Methyl-2-[6-[1-(Oxetane-2-Carbonyl)Piperidin-4- Yl]-4-Oxoquinazolin-3-Yl]Acetamide, I.E. Smiles C1(CCC2C(C1)C(=O) N(C=N2)Cc(=O)N(CC1CC(C(CC1)C#N)Cl)C)[C@H]1CCN(CC1)C(=O)[C@H]1OCC1 with IC50=0.0239157 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:46.6
occ:1.00
N A:ASN230 3.2 39.6 1.0
NH1 A:ARG391 3.5 32.8 1.0
CA A:GLY229 3.6 27.8 1.0
O A:SER231 3.7 40.3 1.0
N A:SER231 3.7 41.0 1.0
O A:HOH1182 3.8 43.5 1.0
C A:GLY229 3.9 33.2 1.0
CE A:LYS208 4.0 34.4 1.0
CA A:ASN230 4.2 44.0 1.0
CG A:LYS208 4.3 26.7 1.0
CB A:ASN230 4.3 43.6 1.0
CG1 A:VAL385 4.4 31.9 1.0
C A:ASN230 4.5 42.3 1.0
CD1 A:LEU389 4.5 35.1 1.0
CD2 A:LEU389 4.5 35.6 1.0
CZ A:ARG391 4.5 34.0 1.0
OG A:SER231 4.6 46.3 1.0
C A:SER231 4.6 41.3 1.0
NH2 A:ARG391 4.7 32.5 1.0
CD A:LYS208 4.7 28.2 1.0
CA A:SER231 4.7 40.5 1.0
CG A:LEU389 4.7 33.9 1.0
N A:GLY229 4.9 22.5 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 01:16:47 2025

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