Atomistry » Chlorine » PDB 7g6p-7g7v » 7g7c
Atomistry »
  Chlorine »
    PDB 7g6p-7g7v »
      7g7c »

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: Sun Jul 13 01:16:01 2025

Last articles

Mg in 4JHD
Mg in 4JH6
Mg in 4JH8
Mg in 4JH7
Mg in 4JH3
Mg in 4JH5
Mg in 4JF2
Mg in 4JH2
Mg in 4JH1
Mg in 4JEJ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy