Atomistry » Fluorine » PDB 7g2p-7g64 » 7g2s
Atomistry »
  Fluorine »
    PDB 7g2p-7g64 »
      7g2s »

Fluorine in PDB 7g2s: Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm, PDB code: 7g2s 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) 48.79 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.01, 91.702, 119.881, 90, 90, 90
R / Rfree (%) 21.6 / 26.3

Other elements in 7g2s:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Sodium (Na) 1 atom
Zinc (Zn) 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-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm (pdb code 7g2s). 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-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm, PDB code: 7g2s:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7g2s

Go back to Fluorine Binding Sites List in 7g2s
Fluorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 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-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:32.7
occ:1.00
 F3 A:XQR901 0.0 32.7 1.0
C2 A:XQR901 1.4 31.5 1.0
F4 A:XQR901 2.2 37.6 1.0
F5 A:XQR901 2.2 36.7 1.0
C1 A:XQR901 2.3 26.1 1.0
C35 A:XQR901 3.0 21.6 1.0
C6 A:XQR901 3.4 24.8 1.0
CB A:SER169 3.5 19.3 1.0
CD1 A:LEU216 3.8 19.1 1.0
CG2 A:ILE167 3.8 20.0 1.0
OG A:SER169 3.9 23.4 1.0
CD2 A:LEU213 4.0 20.0 1.0
CB A:LEU216 4.2 15.4 1.0
CG1 A:VAL356 4.2 17.9 1.0
C34 A:XQR901 4.3 22.8 1.0
CG A:LEU216 4.5 17.2 1.0
C7 A:XQR901 4.5 22.0 1.0
CA A:SER169 4.7 18.4 1.0
C8 A:XQR901 4.9 22.3 1.0
CB A:ILE167 5.0 20.2 1.0

Fluorine binding site 2 out of 3 in 7g2s

Go back to Fluorine Binding Sites List in 7g2s
Fluorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 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-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:37.6
occ:1.00
 F4 A:XQR901 0.0 37.6 1.0
C2 A:XQR901 1.3 31.5 1.0
F5 A:XQR901 2.0 36.7 1.0
F3 A:XQR901 2.2 32.7 1.0
C1 A:XQR901 2.3 26.1 1.0
C6 A:XQR901 2.6 24.8 1.0
OG A:SER169 3.1 23.4 1.0
CB A:SER169 3.2 19.3 1.0
CG2 A:ILE167 3.3 20.0 1.0
C35 A:XQR901 3.6 21.6 1.0
C7 A:XQR901 3.9 22.0 1.0
CB A:ALA304 3.9 18.3 1.0
CB A:ILE167 3.9 20.2 1.0
O A:PHE305 4.1 18.7 1.0
N A:SER169 4.2 16.1 1.0
O A:ILE167 4.2 18.9 1.0
CA A:SER169 4.2 18.4 1.0
C A:ILE167 4.5 19.0 1.0
C34 A:XQR901 4.7 22.8 1.0
C8 A:XQR901 4.8 22.3 1.0
CA A:ALA304 4.9 18.3 1.0
CA A:ILE167 4.9 17.5 1.0
CD2 A:PHE273 4.9 21.3 1.0

Fluorine binding site 3 out of 3 in 7g2s

Go back to Fluorine Binding Sites List in 7g2s
Fluorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 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-[2-Oxo-2-[4-[[4- (Trifluoromethyl)Phenyl]Methyl]-7,8-Dihydro-5H-Pyrido[4,3- D]Pyrimidin-6-Yl]Ethyl]Sulfanylbenzenesulfonamide, I.E. Smiles C1(C(F)(F)F)Ccc(CC2C3CN(C(=O)CSC4CCC(S(=O)(=O)N)CC4)CCC3NCN2)CC1 with IC50=3.44948 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:36.7
occ:1.00
 F5 A:XQR901 0.0 36.7 1.0
C2 A:XQR901 1.3 31.5 1.0
F4 A:XQR901 2.0 37.6 1.0
F3 A:XQR901 2.2 32.7 1.0
C1 A:XQR901 2.3 26.1 1.0
C35 A:XQR901 3.0 21.6 1.0
CG2 A:ILE167 3.1 20.0 1.0
C6 A:XQR901 3.3 24.8 1.0
CB A:ILE167 3.7 20.2 1.0
CD1 A:ILE167 3.8 24.0 1.0
CE2 A:PHE273 3.9 25.3 1.0
CD2 A:PHE273 4.1 21.3 1.0
CG1 A:ILE167 4.2 20.5 1.0
C34 A:XQR901 4.3 22.8 1.0
CB A:ALA304 4.3 18.3 1.0
C7 A:XQR901 4.4 22.0 1.0
C8 A:XQR901 4.8 22.3 1.0
CZ A:PHE273 5.0 23.8 1.0
CB A:SER169 5.0 19.3 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 17:51:55 2025

Last articles

Zn in 9IRQ
Zn in 9IYX
Zn in 9J8P
Zn in 9IUU
Zn in 9GBF
Zn in 9G2V
Zn in 9G2L
Zn in 9G2X
Zn in 9G2Z
Zn in 9G2K
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy