Atomistry » Fluorine » PDB 7fw7-7g2p » 7g2i
Atomistry »
  Fluorine »
    PDB 7fw7-7g2p »
      7g2i »

Fluorine in PDB 7g2i: Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm, PDB code: 7g2i 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) 48.39 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.539, 91.509, 118.741, 90, 90, 90
R / Rfree (%) 15.9 / 18.5

Other elements in 7g2i:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Sodium (Na) 2 atoms
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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm (pdb code 7g2i). 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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm, PDB code: 7g2i:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7g2i

Go back to Fluorine Binding Sites List in 7g2i
Fluorine binding site 1 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F912

b:22.9
occ:1.00
 F27 A:XTU912 0.0 22.9 1.0
C26 A:XTU912 1.3 20.5 1.0
F29 A:XTU912 2.0 22.0 1.0
F28 A:XTU912 2.1 19.1 1.0
C25 A:XTU912 2.3 17.2 1.0
C30 A:XTU912 3.0 19.3 1.0
C24 A:XTU912 3.3 17.5 1.0
CD1 A:ILE167 3.7 17.2 1.0
CG2 A:ILE167 3.7 15.8 1.0
CE2 A:PHE273 3.7 19.1 1.0
CD2 A:PHE273 3.9 18.4 1.0
C31 A:XTU912 4.3 18.9 1.0
CB A:ILE167 4.3 15.6 1.0
CG1 A:ILE167 4.5 15.7 1.0
C16 A:XTU912 4.5 18.1 1.0
CB A:LEU216 4.8 14.3 1.0
CE A:MET512 4.8 17.4 1.0
CB A:ALA304 4.8 17.5 1.0
C15 A:XTU912 4.9 18.9 1.0
CZ A:PHE273 4.9 19.8 1.0
CA A:ALA217 4.9 14.4 1.0
N A:ALA217 4.9 13.5 1.0
SD A:MET512 5.0 17.3 1.0

Fluorine binding site 2 out of 4 in 7g2i

Go back to Fluorine Binding Sites List in 7g2i
Fluorine binding site 2 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F912

b:19.1
occ:1.00
 F28 A:XTU912 0.0 19.1 1.0
C26 A:XTU912 1.3 20.5 1.0
F27 A:XTU912 2.1 22.9 1.0
F29 A:XTU912 2.1 22.0 1.0
C25 A:XTU912 2.4 17.2 1.0
C24 A:XTU912 2.8 17.5 1.0
N A:ALA217 3.2 13.5 1.0
O A:LEU213 3.3 14.6 1.0
CA A:ALA217 3.4 14.4 1.0
CB A:LEU216 3.5 14.3 1.0
CB A:ALA217 3.5 15.6 1.0
C A:LEU216 3.6 14.1 1.0
C30 A:XTU912 3.6 19.3 1.0
CA A:LEU216 4.1 14.2 1.0
C16 A:XTU912 4.2 18.1 1.0
O A:LEU216 4.2 14.7 1.0
C A:LEU213 4.4 13.4 1.0
CG A:LEU216 4.7 14.9 1.0
CD1 A:LEU216 4.8 16.6 1.0
C31 A:XTU912 4.8 18.9 1.0
N A:LEU216 4.8 13.5 1.0
CA A:LEU213 4.9 13.9 1.0
CD2 A:PHE273 4.9 18.4 1.0
C A:ALA217 4.9 14.7 1.0
CE2 A:PHE273 4.9 19.1 1.0
C15 A:XTU912 5.0 18.9 1.0

Fluorine binding site 3 out of 4 in 7g2i

Go back to Fluorine Binding Sites List in 7g2i
Fluorine binding site 3 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F912

b:22.0
occ:1.00
 F29 A:XTU912 0.0 22.0 1.0
C26 A:XTU912 1.3 20.5 1.0
F27 A:XTU912 2.0 22.9 1.0
F28 A:XTU912 2.1 19.1 1.0
C25 A:XTU912 2.4 17.2 1.0
C30 A:XTU912 2.8 19.3 1.0
C24 A:XTU912 3.5 17.5 1.0
CB A:LEU216 3.6 14.3 1.0
CD1 A:LEU216 3.7 16.6 1.0
CG2 A:ILE167 4.0 15.8 1.0
C31 A:XTU912 4.2 18.9 1.0
CG A:LEU216 4.2 14.9 1.0
O A:LEU213 4.5 14.6 1.0
CB A:SER169 4.6 17.8 1.0
CD2 A:LEU213 4.6 17.4 1.0
CG1 A:VAL356 4.7 15.4 1.0
C16 A:XTU912 4.7 18.1 1.0
CA A:LEU216 4.8 14.2 1.0
C A:LEU216 4.8 14.1 1.0
N A:ALA217 4.8 13.5 1.0
CD2 A:LEU216 4.9 16.6 1.0
C15 A:XTU912 5.0 18.9 1.0
OG A:SER169 5.0 18.6 1.0

Fluorine binding site 4 out of 4 in 7g2i

Go back to Fluorine Binding Sites List in 7g2i
Fluorine binding site 4 out of 4 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 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-[2-[1- [3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperidin-4-Yl]Ethylsulfonyl]Benzenesulfonamide, I.E. Smiles C1(S(=O)(=O)Cc[C@H]2CCN(C(=O)CCC3C(CN4N=C(C)N=N4)Cc(C(F) (F)F)CC3)CC2)Ccc(S(=O)(=O)N)CC1F with IC50=0.00184303 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F912

b:69.4
occ:1.00
 F43 A:XTU912 0.0 69.4 1.0
C42 A:XTU912 1.3 67.5 1.0
C1 A:XTU912 2.3 62.5 1.0
C41 A:XTU912 2.3 66.2 1.0
O4 A:XTU912 3.0 64.6 1.0
S2 A:XTU912 3.0 68.9 1.0
C5 A:XTU912 3.0 54.1 1.0
CE1 A:PHE249 3.3 46.4 1.0
CD2 A:LEU78 3.4 33.0 1.0
CD1 A:LEU78 3.5 38.3 1.0
C34 A:XTU912 3.5 63.6 1.0
C36 A:XTU912 3.5 71.3 1.0
CD1 A:PHE249 3.8 45.0 1.0
C35 A:XTU912 4.0 70.1 1.0
CE1 A:TYR82 4.0 52.8 1.0
CG A:LEU78 4.0 32.4 1.0
CB A:SER81 4.3 37.5 1.0
O3 A:XTU912 4.3 71.0 1.0
OH A:TYR82 4.4 58.2 1.0
CZ A:PHE249 4.5 48.1 1.0
C6 A:XTU912 4.5 42.0 1.0
OG A:SER81 4.6 35.1 1.0
CZ A:TYR82 4.6 52.9 1.0
CD1 A:TYR82 4.8 49.4 1.0
CB A:LEU78 4.9 30.4 1.0
S37 A:XTU912 5.0 78.5 1.0
C8 A:XTU912 5.0 30.1 1.0
CD2 A:PHE274 5.0 21.9 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 19:54:16 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy