Atomistry » Fluorine » PDB 7g6a-7gb8 » 7g7b
Atomistry »
  Fluorine »
    PDB 7g6a-7gb8 »
      7g7b »

Fluorine in PDB 7g7b: Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm, PDB code: 7g7b 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) 48.77 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.901, 91.47, 119.86, 90, 90, 90
R / Rfree (%) 19 / 23

Other elements in 7g7b:

The structure of Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 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 (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm (pdb code 7g7b). 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 (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm, PDB code: 7g7b:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g7b

Go back to Fluorine Binding Sites List in 7g7b
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 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 (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:44.4
occ:1.00
 F27 A:XUT901 0.0 44.4 1.0
C26 A:XUT901 1.3 45.3 1.0
F28 A:XUT901 2.1 39.0 1.0
F29 A:XUT901 2.2 53.0 1.0
O25 A:XUT901 2.3 40.4 1.0
C24 A:XUT901 2.9 40.5 1.0
C23 A:XUT901 2.9 39.7 1.0
CE2 A:PHE273 3.4 33.9 1.0
CD1 A:ILE167 3.5 27.2 1.0
CG2 A:ILE167 3.7 21.6 1.0
CD2 A:PHE273 3.7 31.4 1.0
CB A:ILE167 4.0 23.2 1.0
C30 A:XUT901 4.0 39.7 1.0
C22 A:XUT901 4.1 40.0 1.0
CG1 A:ILE167 4.2 24.9 1.0
CZ A:PHE273 4.6 31.3 1.0
CB A:ALA304 4.6 23.2 1.0
SD A:MET512 4.9 25.0 1.0
C31 A:XUT901 5.0 41.3 1.0
C21 A:XUT901 5.0 43.3 1.0

Fluorine binding site 2 out of 3 in 7g7b

Go back to Fluorine Binding Sites List in 7g7b
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 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 (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:39.0
occ:1.00
 F28 A:XUT901 0.0 39.0 1.0
C26 A:XUT901 1.3 45.3 1.0
F27 A:XUT901 2.1 44.4 1.0
O25 A:XUT901 2.2 40.4 1.0
F29 A:XUT901 2.2 53.0 1.0
N A:ALA217 3.4 19.5 1.0
CA A:ALA217 3.4 19.3 1.0
C A:LEU216 3.5 19.8 1.0
C24 A:XUT901 3.5 40.5 1.0
O A:LEU216 3.6 19.6 1.0
CB A:LEU216 3.6 21.1 1.0
CE A:MET512 3.8 22.7 1.0
CB A:ALA217 3.9 19.8 1.0
C23 A:XUT901 4.1 39.7 1.0
CA A:LEU216 4.2 19.6 1.0
SD A:MET512 4.5 25.0 1.0
C30 A:XUT901 4.5 39.7 1.0
O A:LEU213 4.5 20.4 1.0
CE2 A:PHE273 4.6 33.9 1.0
CD1 A:ILE167 4.6 27.2 1.0
C A:ALA217 4.8 19.4 1.0
CG2 A:ILE167 4.9 21.6 1.0
CG A:LEU216 4.9 24.5 1.0

Fluorine binding site 3 out of 3 in 7g7b

Go back to Fluorine Binding Sites List in 7g7b
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with [4- (Trifluoromethoxy)Phenyl]Methyl (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 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 (3AS,6AS)-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@]2(Cn(C(=O) OCC3CCC(Oc(F)(F)F)CC3)C[C@@H]2C1)C with IC50=0.0121906 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:53.0
occ:1.00
 F29 A:XUT901 0.0 53.0 1.0
C26 A:XUT901 1.4 45.3 1.0
F27 A:XUT901 2.2 44.4 1.0
F28 A:XUT901 2.2 39.0 1.0
O25 A:XUT901 2.2 40.4 1.0
C23 A:XUT901 3.0 39.7 1.0
C24 A:XUT901 3.1 40.5 1.0
CG2 A:ILE167 3.5 21.6 1.0
CB A:LEU216 3.6 21.1 1.0
CD1 A:LEU216 3.8 30.2 1.0
CG A:LEU216 4.3 24.5 1.0
C22 A:XUT901 4.4 40.0 1.0
C30 A:XUT901 4.4 39.7 1.0
CG1 A:VAL356 4.6 20.0 1.0
CB A:ILE167 4.6 23.2 1.0
CB A:SER169 4.7 29.3 1.0
C A:LEU216 4.8 19.8 1.0
CD2 A:LEU216 4.8 26.1 1.0
CA A:LEU216 4.8 19.6 1.0
CD1 A:ILE167 4.8 27.2 1.0
N A:ALA217 4.9 19.5 1.0
O A:LEU213 5.0 20.4 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: Tue Jul 15 20:04:38 2025

Last articles

Br in 9R0Q
Br in 9J73
Br in 9BJ5
Br in 8Y72
Au in 9D33
As in 9O9I
Al in 9GSG
Zr in 1XC1
Zr in 6Y7P
Zr in 6GNL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy