Atomistry » Chlorine » PDB 7g3y-7g55 » 7g4b
Atomistry »
  Chlorine »
    PDB 7g3y-7g55 »
      7g4b »

Chlorine in PDB 7g4b: Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm, PDB code: 7g4b was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.00 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.398, 91.995, 120.378, 90, 90, 90
R / Rfree (%) 19.8 / 24.3

Other elements in 7g4b:

The structure of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm also contains other interesting chemical elements:

Fluorine (F) 8 atoms
Potassium (K) 1 atom
Zinc (Zn) 1 atom
Sodium (Na) 1 atom
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm (pdb code 7g4b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm, PDB code: 7g4b:

Chlorine binding site 1 out of 1 in 7g4b

Go back to Chlorine Binding Sites List in 7g4b
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with [2-Fluoro-4- (Trifluoromethyl)Phenyl]Methyl 2-(4,5,6,7-Tetrahydro-1H- Benzotriazole-5-Carbonyl)-2,7-Diazaspiro[3.5]Nonane-7-Carboxylate, I.E. Smiles C1N(CC21CCN(CC2)C(=O)OCC1C(Cc(CC1)C(F)(F)F)F)C(=O) [C@H]1CCC2=C(C1)N=NN2 with IC50=0.103944 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:47.6
occ:1.00
 N A:ASN230 3.2 38.0 1.0
NH1 A:ARG391 3.5 31.4 1.0
CA A:GLY229 3.6 30.4 1.0
N A:SER231 3.7 42.4 1.0
C A:GLY229 3.8 34.2 1.0
CA A:ASN230 4.1 40.8 1.0
CD1 A:LEU389 4.2 38.5 1.0
O A:SER231 4.2 43.4 1.0
CB A:ASN230 4.3 39.1 1.0
CE A:LYS208 4.3 37.0 1.0
CG1 A:VAL385 4.4 34.5 1.0
C A:ASN230 4.4 43.2 1.0
CG A:LYS208 4.5 31.2 1.0
CA A:SER231 4.7 42.6 1.0
CG A:LEU389 4.7 37.3 1.0
CZ A:ARG391 4.7 32.3 1.0
CD2 A:LEU389 4.7 36.7 1.0
CB A:SER231 4.8 47.8 1.0
CD A:LYS208 4.9 33.2 1.0
C A:SER231 4.9 42.4 1.0
N A:GLY229 5.0 25.9 1.0
O A:GLY229 5.0 31.6 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 16:54:57 2025

Last articles

Y in 8U7C
V in 9G2M
V in 9G2K
V in 8VH0
V in 8VJQ
V in 8VIX
V in 8TGS
Tb in 8U7C
Sr in 8K30
Ru in 8RER
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy