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Fluorine in PDB 7g2f: Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm, PDB code: 7g2f 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) 48.75 / 2.32
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.965, 91.367, 119.735, 90, 90, 90
R / Rfree (%) 19.6 / 25.1

Other elements in 7g2f:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm (pdb code 7g2f). 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-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm, PDB code: 7g2f:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g2f

Go back to Fluorine Binding Sites List in 7g2f
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 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-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:58.4
occ:1.00
 F1 A:XQW901 0.0 58.4 1.0
C2 A:XQW901 1.4 56.6 1.0
F39 A:XQW901 2.1 59.0 1.0
F40 A:XQW901 2.2 56.7 1.0
C3 A:XQW901 2.4 56.0 1.0
C4 A:XQW901 2.8 55.5 1.0
O A:LEU213 3.0 38.9 1.0
N A:ALA217 3.2 34.8 1.0
CB A:LEU216 3.4 36.4 1.0
CA A:ALA217 3.6 35.5 1.0
CB A:ALA217 3.6 36.4 1.0
C A:LEU216 3.6 34.4 1.0
C31 A:XQW901 3.7 56.6 1.0
CA A:LEU216 4.1 34.5 1.0
C A:LEU213 4.1 34.7 1.0
C5 A:XQW901 4.2 56.9 1.0
O A:LEU216 4.2 37.7 1.0
CA A:LEU213 4.6 36.6 1.0
CG A:LEU216 4.6 40.5 1.0
CD1 A:LEU216 4.6 43.3 1.0
N A:LEU216 4.7 32.6 1.0
C30 A:XQW901 4.8 56.9 1.0
CD2 A:PHE273 4.9 50.1 1.0
CB A:LEU213 5.0 35.8 1.0

Fluorine binding site 2 out of 3 in 7g2f

Go back to Fluorine Binding Sites List in 7g2f
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 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-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:59.0
occ:1.00
 F39 A:XQW901 0.0 59.0 1.0
C2 A:XQW901 1.3 56.6 1.0
F40 A:XQW901 2.1 56.7 1.0
F1 A:XQW901 2.1 58.4 1.0
C3 A:XQW901 2.4 56.0 1.0
C31 A:XQW901 3.2 56.6 1.0
C4 A:XQW901 3.4 55.5 1.0
CE2 A:PHE273 3.6 50.7 1.0
CG2 A:ILE167 3.7 38.0 1.0
CD2 A:PHE273 3.8 50.1 1.0
CD1 A:ILE167 3.8 39.7 1.0
CB A:ILE167 4.4 38.4 1.0
C30 A:XQW901 4.4 56.9 1.0
C5 A:XQW901 4.6 56.9 1.0
CG1 A:ILE167 4.6 37.9 1.0
CB A:LEU216 4.7 36.4 1.0
CA A:ALA217 4.8 35.5 1.0
N A:ALA217 4.8 34.8 1.0
CZ A:PHE273 4.9 48.1 1.0
CE A:MET512 5.0 41.2 1.0
C A:LEU216 5.0 34.4 1.0
CB A:ALA217 5.0 36.4 1.0

Fluorine binding site 3 out of 3 in 7g2f

Go back to Fluorine Binding Sites List in 7g2f
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 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-[4-[3-[2-[(5- Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Sulfonylbenzenesulfonamide, I.E. Smiles Fc(C1CC(C(Ccc(=O)N2CCN(CC2)S(=O)(=O)C2CCC(S(=O)(=O)N)CC2)CC1) CN1N=Nc(=N1)C)(F)F with IC50=0.0525995 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:56.7
occ:1.00
 F40 A:XQW901 0.0 56.7 1.0
C2 A:XQW901 1.3 56.6 1.0
F39 A:XQW901 2.1 59.0 1.0
F1 A:XQW901 2.2 58.4 1.0
C3 A:XQW901 2.4 56.0 1.0
C31 A:XQW901 2.9 56.6 1.0
C4 A:XQW901 3.6 55.5 1.0
CB A:LEU216 3.7 36.4 1.0
CD1 A:LEU216 3.8 43.3 1.0
CG2 A:ILE167 3.9 38.0 1.0
CB A:SER169 4.2 42.3 1.0
C30 A:XQW901 4.3 56.9 1.0
CG A:LEU216 4.3 40.5 1.0
O A:LEU213 4.4 38.9 1.0
CG1 A:VAL356 4.6 36.7 1.0
CD2 A:LEU213 4.6 39.8 1.0
OG A:SER169 4.7 49.2 1.0
C5 A:XQW901 4.8 56.9 1.0
CA A:LEU216 4.9 34.5 1.0
C A:LEU216 4.9 34.4 1.0
CD2 A:LEU216 5.0 39.4 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: Sat Feb 8 17:50:16 2025

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