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Fluorine in PDB 7g2g: Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm, PDB code: 7g2g 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) 48.48 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.661, 91.242, 118.982, 90, 90, 90
R / Rfree (%) 18.4 / 23.4

Other elements in 7g2g:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm also contains other interesting chemical elements:

Sodium (Na) 1 atom
Calcium (Ca) 2 atoms
Potassium (K) 1 atom
Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm (pdb code 7g2g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm, PDB code: 7g2g:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7g2g

Go back to Fluorine Binding Sites List in 7g2g
Fluorine binding site 1 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 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 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:56.1
occ:1.00
 F18 A:XR0901 0.0 56.1 1.0
C9 A:XR0901 1.4 54.4 1.0
C10 A:XR0901 2.3 53.4 1.0
C8 A:XR0901 2.4 53.8 1.0
C7 A:XR0901 2.9 50.7 1.0
C5 A:XR0901 3.2 49.8 1.0
CE2 A:PHE210 3.3 55.9 1.0
CZ A:PHE210 3.5 48.5 1.0
CH2 A:TRP254 3.6 37.8 1.0
N4 A:XR0901 3.6 51.3 1.0
C11 A:XR0901 3.6 56.1 1.0
C17 A:XR0901 3.6 54.5 1.0
CD2 A:PHE210 3.8 49.5 1.0
CZ2 A:TRP254 3.9 34.2 1.0
C34 A:XR0901 3.9 45.2 1.0
C16 A:XR0901 4.1 55.9 1.0
CD A:LYS248 4.1 71.0 1.0
CE1 A:PHE210 4.2 48.4 1.0
CE A:LYS248 4.2 70.0 1.0
CE1 A:PHE274 4.3 45.1 1.0
CG A:PHE210 4.4 39.6 1.0
CD1 A:PHE210 4.6 43.2 1.0
C32 A:XR0901 4.6 47.4 1.0
C6 A:XR0901 4.7 44.8 1.0
C3 A:XR0901 4.7 47.6 1.0
CZ3 A:TRP254 4.7 35.5 1.0
N33 A:XR0901 4.8 46.1 1.0
CD1 A:PHE274 4.9 43.2 1.0

Fluorine binding site 2 out of 4 in 7g2g

Go back to Fluorine Binding Sites List in 7g2g
Fluorine binding site 2 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 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 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:39.9
occ:1.00
 F36 A:XR0901 0.0 39.9 1.0
C35 A:XR0901 1.3 38.2 1.0
F37 A:XR0901 2.1 41.0 1.0
F38 A:XR0901 2.1 38.0 1.0
C25 A:XR0901 2.3 36.0 1.0
C24 A:XR0901 2.8 36.8 1.0
C26 A:XR0901 3.5 33.7 1.0
CB A:LEU216 3.6 27.9 1.0
CD1 A:LEU216 3.6 36.5 1.0
CG2 A:ILE167 4.1 28.2 1.0
C23 A:XR0901 4.2 36.9 1.0
CG A:LEU216 4.2 31.9 1.0
O A:LEU213 4.3 28.5 1.0
CD2 A:LEU213 4.4 30.3 1.0
CB A:SER169 4.5 34.2 1.0
C27 A:XR0901 4.6 34.9 1.0
CG1 A:VAL356 4.7 27.9 1.0
CA A:LEU216 4.8 26.5 1.0
C A:LEU216 4.8 25.7 1.0
N A:ALA217 4.9 26.4 1.0
OG A:SER169 4.9 38.1 1.0
C22 A:XR0901 4.9 37.6 1.0
CA A:LEU213 5.0 25.4 1.0
CD2 A:LEU216 5.0 32.0 1.0

Fluorine binding site 3 out of 4 in 7g2g

Go back to Fluorine Binding Sites List in 7g2g
Fluorine binding site 3 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 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 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:41.0
occ:1.00
 F37 A:XR0901 0.0 41.0 1.0
C35 A:XR0901 1.3 38.2 1.0
F36 A:XR0901 2.1 39.9 1.0
F38 A:XR0901 2.1 38.0 1.0
C25 A:XR0901 2.4 36.0 1.0
C24 A:XR0901 3.0 36.8 1.0
C26 A:XR0901 3.4 33.7 1.0
CG2 A:ILE167 3.6 28.2 1.0
CD1 A:ILE167 3.7 31.2 1.0
CE2 A:PHE273 3.7 35.0 1.0
CD2 A:PHE273 3.9 37.0 1.0
CB A:ILE167 4.3 29.6 1.0
C23 A:XR0901 4.3 36.9 1.0
CG1 A:ILE167 4.4 30.2 1.0
C27 A:XR0901 4.6 34.9 1.0
CB A:LEU216 4.8 27.9 1.0
CB A:ALA304 4.8 29.9 1.0
CE A:MET512 4.9 37.3 1.0
CZ A:PHE273 4.9 33.8 1.0
CA A:ALA217 4.9 28.1 1.0
C22 A:XR0901 5.0 37.6 1.0
N A:ALA217 5.0 26.4 1.0
SD A:MET512 5.0 35.2 1.0

Fluorine binding site 4 out of 4 in 7g2g

Go back to Fluorine Binding Sites List in 7g2g
Fluorine binding site 4 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Methyl]Benzenesulfonamide, I.E. Smiles N1(Ccn(CC1)CC1C(Cc(S(=O)(=O)N)CC1)F)C(=O) CCC1CCC(CC1CN1N=Nc(=N1)C)C(F)(F)F with IC50=0.0203648 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:38.0
occ:1.00
 F38 A:XR0901 0.0 38.0 1.0
C35 A:XR0901 1.3 38.2 1.0
F37 A:XR0901 2.1 41.0 1.0
F36 A:XR0901 2.1 39.9 1.0
C25 A:XR0901 2.3 36.0 1.0
C26 A:XR0901 2.7 33.7 1.0
O A:LEU213 3.2 28.5 1.0
N A:ALA217 3.2 26.4 1.0
CA A:ALA217 3.4 28.1 1.0
CB A:ALA217 3.4 29.1 1.0
CB A:LEU216 3.5 27.9 1.0
C A:LEU216 3.6 25.7 1.0
C24 A:XR0901 3.6 36.8 1.0
CA A:LEU216 4.1 26.5 1.0
C27 A:XR0901 4.1 34.9 1.0
O A:LEU216 4.2 28.5 1.0
C A:LEU213 4.3 24.7 1.0
C23 A:XR0901 4.7 36.9 1.0
CD1 A:LEU216 4.8 36.5 1.0
CD2 A:PHE273 4.8 37.0 1.0
CG A:LEU216 4.8 31.9 1.0
CA A:LEU213 4.8 25.4 1.0
CE2 A:PHE273 4.8 35.0 1.0
N A:LEU216 4.8 24.5 1.0
C A:ALA217 4.9 29.5 1.0
C22 A:XR0901 5.0 37.6 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 19:53:34 2025

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