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Bromine in PDB 7g31: Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm, PDB code: 7g31 was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.86 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.869, 91.719, 119.952, 90, 90, 90
R / Rfree (%) 18.9 / 22.4

Other elements in 7g31:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 2 atoms
Fluorine (F) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm (pdb code 7g31). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm, PDB code: 7g31:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7g31

Go back to Bromine Binding Sites List in 7g31
Bromine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br901

b:30.8
occ:0.70
 BRAL A:XEX901 0.0 30.8 0.7
CAH A:XEX901 2.0 22.7 1.0
CAI A:XEX901 3.0 20.3 1.0
CAG A:XEX901 3.0 19.1 1.0
CE2 A:PHE210 3.8 19.4 1.0
CE A:LYS248 4.0 26.2 1.0
CE2 A:PHE274 4.0 21.3 1.0
CZ A:PHE210 4.1 19.5 1.0
CZ2 A:TRP254 4.1 17.3 1.0
CE1 A:PHE249 4.1 35.2 1.0
BR A:BR904 4.2 31.7 0.3
CD A:LYS248 4.2 23.7 1.0
CD2 A:PHE274 4.2 20.4 1.0
CH2 A:TRP254 4.3 17.5 1.0
CAJ A:XEX901 4.3 22.2 1.0
CAF A:XEX901 4.3 17.9 1.0
CBA A:XEX901 4.5 17.4 1.0
CD1 A:PHE249 4.7 36.0 1.0
CG A:LYS248 4.7 22.5 1.0
CZ A:PHE249 4.8 33.5 1.0
CAK A:XEX901 4.8 20.3 1.0
CD2 A:PHE210 4.9 18.4 1.0
CZ A:PHE274 5.0 20.1 1.0

Bromine binding site 2 out of 2 in 7g31

Go back to Bromine Binding Sites List in 7g31
Bromine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with (3S)-3-(3- Bromophenyl)-3-[[2-[2-[(3,3-Difluoroazetidin-1-Yl)Methyl]-6- Methoxyphenoxy]Acetyl]Amino]-N-Methylpropanamide, I.E. Smiles FC1(F) Cn(CC2C(C(CCC2)Oc)Occ(=O)N[C@H](C2CC(CCC2)Br)Cc(=O)Nc)C1 with IC50=0.276983 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br904

b:31.7
occ:0.30
 CZ A:PHE274 3.6 20.1 1.0
O A:HOH1540 3.6 29.1 1.0
CE1 A:PHE274 3.9 19.6 1.0
CE2 A:PHE274 4.0 21.3 1.0
CE2 A:TRP254 4.1 18.1 1.0
CZ2 A:TRP254 4.1 17.3 1.0
BRAL A:XEX901 4.2 30.8 0.7
NE1 A:TRP254 4.3 16.3 1.0
CD2 A:TRP254 4.4 17.2 1.0
CH2 A:TRP254 4.5 17.5 1.0
CD1 A:PHE274 4.6 19.6 1.0
CD2 A:PHE274 4.7 20.4 1.0
CE3 A:TRP254 4.8 18.2 1.0
CZ3 A:TRP254 4.9 16.5 1.0
CD1 A:TRP254 4.9 15.8 1.0
CG A:TRP254 5.0 17.6 1.0
CD1 A:PHE249 5.0 36.0 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 15:20:24 2025

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