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Chlorine in PDB 7g7c: Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm, PDB code: 7g7c 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) 49.42 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.439, 91.033, 117.682, 90, 90, 90
R / Rfree (%) 17.8 / 21.9

Other elements in 7g7c:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm (pdb code 7g7c). 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 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm, PDB code: 7g7c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g7c

Go back to Chlorine Binding Sites List in 7g7c
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 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 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:24.8
occ:1.00
 CL7 A:Y1K901 0.0 24.8 1.0
C6 A:Y1K901 1.7 21.9 1.0
C5 A:Y1K901 2.7 21.6 1.0
C8 A:Y1K901 2.7 21.4 1.0
C9 A:Y1K901 3.1 22.0 1.0
O A:LEU213 3.5 18.6 1.0
CB A:ALA217 3.7 18.2 1.0
N A:ALA217 3.8 18.2 1.0
CD2 A:PHE273 3.8 24.7 1.0
CA A:ALA217 3.8 18.8 1.0
C4 A:Y1K901 4.0 21.7 1.0
C10 A:Y1K901 4.0 22.2 1.0
CG A:LEU216 4.0 19.9 0.5
CE2 A:PHE273 4.1 25.7 1.0
CB A:LEU216 4.2 18.6 0.5
CB A:LEU216 4.2 18.1 0.5
CD2 A:LEU216 4.2 20.4 0.5
C A:LEU216 4.3 19.7 1.0
C11 A:Y1K901 4.5 21.5 1.0
CZ3 A:TRP260 4.5 23.8 1.0
C A:LEU213 4.5 19.2 1.0
CA A:LEU216 4.9 17.7 0.5
CA A:LEU216 4.9 17.6 0.5
O A:LEU216 4.9 19.5 1.0
CA A:LEU213 5.0 18.6 1.0

Chlorine binding site 2 out of 2 in 7g7c

Go back to Chlorine Binding Sites List in 7g7c
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 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 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:46.2
occ:1.00
 N A:ASN230 3.3 33.2 1.0
OD1 A:ASN230 3.4 33.1 0.3
NH1 A:ARG391 3.5 29.7 1.0
CA A:GLY229 3.6 26.8 1.0
N A:SER231 3.8 33.3 1.0
C A:GLY229 3.9 32.7 1.0
CG A:ASN230 4.1 33.8 0.3
O A:SER231 4.1 33.2 1.0
CG1 A:VAL385 4.2 29.8 1.0
CA A:ASN230 4.2 36.6 0.7
CA A:ASN230 4.3 35.2 0.3
CD2 A:LEU389 4.4 35.0 1.0
CB A:ASN230 4.4 34.6 0.7
CE A:LYS208 4.4 34.7 1.0
CB A:SER231 4.5 38.5 1.0
CD1 A:LEU389 4.5 30.9 1.0
C A:ASN230 4.5 36.6 1.0
CZ A:ARG391 4.6 29.6 1.0
CA A:SER231 4.7 34.0 1.0
CG A:LEU389 4.7 28.9 1.0
CG A:LYS208 4.7 27.2 1.0
CB A:ASN230 4.7 33.9 0.3
ND2 A:ASN230 4.8 33.0 0.3
NH2 A:ARG391 4.8 28.5 1.0
O A:HOH1258 4.8 48.9 1.0
C A:SER231 4.9 32.2 1.0
N A:GLY229 4.9 23.4 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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