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Bromine in PDB 7g7n: Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm, PDB code: 7g7n was solved by M.Stihle, J.Benz, D.Hunziker, J.Aebi, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.84 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.43, 92.143, 119.759, 90, 90, 90
R / Rfree (%) 18.9 / 25.5

Other elements in 7g7n:

The structure of Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm (pdb code 7g7n). 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 Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm, PDB code: 7g7n:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7g7n

Go back to Bromine Binding Sites List in 7g7n
Bromine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 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 Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br902

b:44.1
occ:0.50
 BR12 A:XYO902 0.0 44.1 0.5
C11 A:XYO902 1.9 59.2 1.0
C15 A:XYO902 2.8 61.2 1.0
C9 A:XYO902 2.9 58.8 1.0
CE2 A:PHE273 3.4 49.7 1.0
CD1 A:ILE167 3.8 34.3 1.0
CD2 A:PHE273 3.9 47.3 1.0
CA A:ALA217 4.1 27.8 1.0
CD2 A:LEU259 4.1 21.5 1.0
C14 A:XYO902 4.1 63.0 1.0
CE A:MET512 4.2 29.6 1.0
C7 A:XYO902 4.2 57.2 1.0
CB A:ALA217 4.2 27.7 1.0
CB A:LEU259 4.4 22.4 1.0
CZ3 A:TRP260 4.4 31.8 1.0
CZ A:PHE273 4.4 46.5 1.0
SD A:MET512 4.6 31.6 1.0
CE3 A:TRP260 4.6 31.0 1.0
C13 A:XYO902 4.7 61.7 1.0
N A:ALA217 4.7 29.3 1.0
O A:LEU216 4.9 31.2 1.0
CG A:LEU259 4.9 22.5 1.0
CG2 A:ILE167 4.9 31.4 1.0
C A:LEU216 4.9 29.4 1.0
CG1 A:ILE167 5.0 32.2 1.0

Bromine binding site 2 out of 2 in 7g7n

Go back to Bromine Binding Sites List in 7g7n
Bromine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 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 Ethyl 5-(3- Bromophenyl)-1H-Pyrazole-3-Carboxylate, I.E. Smiles C1(=Nnc(=C1) C1CC(Br)CCC1)C(=O)Occ with IC50=9.48157 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br904

b:45.2
occ:0.50
 CE1 A:PHE274 3.7 70.0 1.0
CB A:LEU213 3.8 27.9 1.0
C A:LEU213 3.9 28.7 1.0
C13 A:XYO902 4.0 61.7 1.0
N A:TYR214 4.0 27.3 1.0
O A:LEU213 4.0 30.2 1.0
CZ A:PHE274 4.0 71.4 1.0
CA A:TYR214 4.2 28.6 1.0
CD1 A:TYR214 4.2 29.3 1.0
CH2 A:TRP260 4.3 31.4 1.0
C14 A:XYO902 4.3 63.0 1.0
C3 A:XYO902 4.5 59.2 1.0
CA A:LEU213 4.5 29.1 1.0
C7 A:XYO902 4.5 57.2 1.0
CB A:TYR214 4.6 28.9 1.0
CB A:ALA217 4.8 27.7 1.0
CD1 A:LEU213 4.8 29.8 1.0
C4 A:XYO902 4.8 58.2 1.0
CZ3 A:TRP254 4.8 37.7 1.0
CZ3 A:TRP260 4.8 31.8 1.0
CG A:LEU213 4.9 29.1 1.0
CG A:TYR214 4.9 30.4 1.0
CD1 A:PHE274 4.9 64.5 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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