Atomistry » Chlorine » PDB 7fzm-7g2l » 7g2e
Atomistry »
  Chlorine »
    PDB 7fzm-7g2l »
      7g2e »

Chlorine in PDB 7g2e: Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm, PDB code: 7g2e was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.71 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.58, 91.41, 119.16, 90, 90, 90
R / Rfree (%) 18.1 / 21.4

Other elements in 7g2e:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm (pdb code 7g2e). 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 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm, PDB code: 7g2e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g2e

Go back to Chlorine Binding Sites List in 7g2e
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 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 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:61.0
occ:1.00
 CL19 A:XRC901 0.0 61.0 1.0
C18 A:XRC901 1.7 54.0 1.0
C17 A:XRC901 2.7 47.2 1.0
C20 A:XRC901 2.7 50.8 1.0
CL21 A:XRC901 3.1 66.1 1.0
CE1 A:PHE249 3.1 67.5 1.0
CZ A:PHE249 3.8 71.4 1.0
CB A:SER81 3.8 36.8 1.0
CE A:LYS248 3.9 55.3 1.0
CD1 A:PHE249 4.0 66.5 1.0
C16 A:XRC901 4.0 45.0 1.0
OG A:SER81 4.0 35.0 1.0
C22 A:XRC901 4.0 44.0 1.0
CD2 A:LEU78 4.3 31.5 1.0
NZ A:LYS248 4.4 53.9 1.0
C15 A:XRC901 4.5 37.1 1.0
CD1 A:LEU78 4.6 33.6 1.0
CE2 A:PHE249 5.0 72.3 1.0
CD A:LYS248 5.0 55.2 1.0

Chlorine binding site 2 out of 2 in 7g2e

Go back to Chlorine Binding Sites List in 7g2e
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 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 2-(3,4- Dichlorophenyl)-1-[4-[(4-Fluorophenyl)Methyl]-7,8-Dihydro-5H- Pyrido[4,3-D]Pyrimidin-6-Yl]Ethanone, I.E. Smiles FC1CCC(CC1) CC1C2CN(C(=O)CC3CCC(Cl)C(Cl)C3)CCC2NCN1 with IC50=0.795943 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:66.1
occ:1.00
 CL21 A:XRC901 0.0 66.1 1.0
C20 A:XRC901 1.7 50.8 1.0
C18 A:XRC901 2.7 54.0 1.0
C22 A:XRC901 2.8 44.0 1.0
CL19 A:XRC901 3.1 61.0 1.0
CE2 A:PHE210 3.7 33.9 1.0
CE A:LYS248 4.0 55.3 1.0
CE2 A:PHE274 4.0 31.0 1.0
C17 A:XRC901 4.0 47.2 1.0
CD2 A:PHE274 4.0 28.2 1.0
C15 A:XRC901 4.0 37.1 1.0
CZ A:PHE210 4.2 30.9 1.0
CD A:LYS248 4.3 55.2 1.0
CZ2 A:TRP254 4.5 29.5 1.0
C16 A:XRC901 4.5 45.0 1.0
CH2 A:TRP254 4.6 31.6 1.0
CD2 A:PHE210 4.8 32.7 1.0
CG A:LYS248 4.9 51.7 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 16:48:33 2025

Last articles

Fe in 9FSR
Fe in 9FSQ
Fe in 9FSS
Fe in 9FSP
Fe in 9FSO
Fe in 9FMU
Fe in 9FHB
Fe in 9FBK
Fe in 9EBR
Fe in 9CU2
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy