Atomistry » Chlorine » PDB 7g57-7g6o » 7g5c
Atomistry »
  Chlorine »
    PDB 7g57-7g6o »
      7g5c »

Chlorine in PDB 7g5c: Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm, PDB code: 7g5c 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) 46.03 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.299, 92.055, 120.41, 90, 90, 90
R / Rfree (%) 19.2 / 23.6

Other elements in 7g5c:

The structure of Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Potassium (K) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 1 atom
Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm (pdb code 7g5c). 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 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm, PDB code: 7g5c:

Chlorine binding site 1 out of 1 in 7g5c

Go back to Chlorine Binding Sites List in 7g5c
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 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 1-[(3AS,6AS)-5-(1H- Benzotriazole-5-Carbonyl)-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4- C]Pyrrol-2-Yl]-2-[4-(Trifluoromethoxy)Phenoxy]Ethanone, I.E. Smiles C1N(C[C@H]2[C@H]1CN(C2)C(=O)C1CCC2C(C1)N=NN2)C(=O)COC1CCC(CC1)Oc(F) (F)F with IC50=0.137048 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:37.6
occ:1.00
 N A:ASN230 3.1 25.7 1.0
NH1 A:ARG391 3.2 25.2 1.0
NZ A:LYS208 3.4 49.4 1.0
CA A:GLY229 3.4 23.3 1.0
N A:SER231 3.7 30.1 1.0
C A:GLY229 3.7 25.5 1.0
O A:SER231 4.1 28.9 1.0
CA A:ASN230 4.1 30.1 1.0
CG1 A:VAL385 4.1 31.2 1.0
CZ A:ARG391 4.3 26.5 1.0
CB A:ASN230 4.4 30.3 1.0
C A:ASN230 4.4 34.3 1.0
CD1 A:LEU389 4.5 28.7 1.0
NH2 A:ARG391 4.5 27.8 1.0
CB A:SER231 4.6 33.2 1.0
CA A:SER231 4.6 29.8 1.0
CG A:LYS208 4.6 27.9 1.0
CE A:LYS208 4.7 41.8 1.0
CG A:LEU389 4.8 26.0 1.0
N A:GLY229 4.8 21.2 1.0
C A:SER231 4.8 27.7 1.0
CD2 A:LEU389 4.9 32.5 1.0
O A:GLY229 4.9 23.8 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: Sun Jul 13 01:10:06 2025

Last articles

Mg in 5MRA
Mg in 5MTV
Mg in 5MS0
Mg in 5MRU
Mg in 5MQJ
Mg in 5MQW
Mg in 5MQT
Mg in 5MQL
Mg in 5MQ1
Mg in 5MQ0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy