Atomistry » Fluorine » PDB 7g65-7gb3 » 7g7e
Atomistry »
  Fluorine »
    PDB 7g65-7gb3 »
      7g7e »

Fluorine in PDB 7g7e: Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm, PDB code: 7g7e 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) 43.00 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.962, 91.337, 119.725, 90, 90, 90
R / Rfree (%) 19.3 / 24.1

Other elements in 7g7e:

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Potassium (K) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm (pdb code 7g7e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm, PDB code: 7g7e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g7e

Go back to Fluorine Binding Sites List in 7g7e
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:56.3
occ:1.00
 F27 A:Y8K901 0.0 56.3 1.0
C26 A:Y8K901 1.4 52.2 1.0
F28 A:Y8K901 2.1 55.5 1.0
F29 A:Y8K901 2.2 58.8 1.0
O25 A:Y8K901 2.3 46.3 1.0
C24 A:Y8K901 3.0 44.4 1.0
CE2 A:PHE273 3.3 33.3 1.0
CB A:ALA217 3.3 19.2 1.0
C30 A:Y8K901 3.4 43.8 1.0
CD2 A:PHE273 3.5 32.3 1.0
CA A:ALA217 3.5 19.1 1.0
CZ3 A:TRP260 3.8 22.5 1.0
C23 A:Y8K901 3.9 40.6 1.0
N A:ALA217 3.9 18.8 1.0
CE3 A:TRP260 4.4 23.9 1.0
CZ A:PHE273 4.5 30.4 1.0
C A:LEU216 4.5 21.1 1.0
C31 A:Y8K901 4.6 44.6 1.0
O A:LEU213 4.7 19.8 1.0
C A:ALA217 4.8 19.4 1.0
O A:LEU216 4.8 19.9 1.0
CG A:PHE273 4.8 33.2 1.0
CB A:LEU259 4.9 21.4 1.0
CB A:LEU216 4.9 22.7 1.0
CH2 A:TRP260 5.0 24.4 1.0
CD1 A:ILE167 5.0 24.2 1.0
C22 A:Y8K901 5.0 42.4 1.0

Fluorine binding site 2 out of 3 in 7g7e

Go back to Fluorine Binding Sites List in 7g7e
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:55.5
occ:1.00
 F28 A:Y8K901 0.0 55.5 1.0
C26 A:Y8K901 1.3 52.2 1.0
F29 A:Y8K901 2.1 58.8 1.0
F27 A:Y8K901 2.1 56.3 1.0
O25 A:Y8K901 2.2 46.3 1.0
CB A:LEU216 3.2 22.7 1.0
C A:LEU216 3.4 21.1 1.0
N A:ALA217 3.4 18.8 1.0
C24 A:Y8K901 3.5 44.4 1.0
O A:LEU216 3.7 19.9 1.0
CA A:ALA217 3.7 19.1 1.0
CE A:MET512 3.8 23.0 1.0
CA A:LEU216 3.9 21.2 1.0
CB A:ALA217 4.1 19.2 1.0
C23 A:Y8K901 4.2 40.6 1.0
O A:LEU213 4.4 19.8 1.0
CG A:LEU216 4.4 28.6 1.0
SD A:MET512 4.5 24.2 1.0
C30 A:Y8K901 4.5 43.8 1.0
CG2 A:ILE167 4.6 20.8 1.0
CD1 A:LEU216 4.7 33.5 1.0
CD1 A:ILE167 4.9 24.2 1.0
CE2 A:PHE273 4.9 33.3 1.0
CD2 A:LEU216 4.9 29.7 1.0

Fluorine binding site 3 out of 3 in 7g7e

Go back to Fluorine Binding Sites List in 7g7e
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AR,6AR)-3A-Methyl-2-(4- Sulfamoylbenzoyl)-3,4,6,6A-Tetrahydro-1H-Pyrrolo[3,4-C]Pyrrole-5- Carboxylate, I.E. Smiles Ns(=O)(=O)C1CCC(CC1)C(=O)N1C[C@@H]2CN(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@]2(C1)C with IC50=0.0156721 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:58.8
occ:1.00
 F29 A:Y8K901 0.0 58.8 1.0
C26 A:Y8K901 1.3 52.2 1.0
F28 A:Y8K901 2.1 55.5 1.0
O25 A:Y8K901 2.2 46.3 1.0
F27 A:Y8K901 2.2 56.3 1.0
C24 A:Y8K901 2.8 44.4 1.0
C23 A:Y8K901 3.0 40.6 1.0
CG2 A:ILE167 3.4 20.8 1.0
CE2 A:PHE273 3.6 33.3 1.0
CD1 A:ILE167 3.6 24.2 1.0
CB A:ILE167 3.8 21.4 1.0
CD2 A:PHE273 4.0 32.3 1.0
C30 A:Y8K901 4.0 43.8 1.0
CG1 A:ILE167 4.1 21.7 1.0
C22 A:Y8K901 4.1 42.4 1.0
CB A:ALA304 4.7 22.0 1.0
CZ A:PHE273 4.7 30.4 1.0
SD A:MET512 4.9 24.2 1.0
C31 A:Y8K901 5.0 44.6 1.0
CE A:MET512 5.0 23.0 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 18:05:16 2025

Last articles

Mn in 8PPX
Mg in 9J2F
Mg in 9IZ4
Mg in 9MM2
Mg in 9MF6
Mg in 9MED
Mg in 9JKP
Mg in 9MEC
Mg in 9HM9
Mg in 9GOB
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy