Atomistry » Chlorine » PDB 7g6o-7g7t » 7g7j
Atomistry »
  Chlorine »
    PDB 7g6o-7g7t »
      7g7j »

Chlorine in PDB 7g7j: Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm, PDB code: 7g7j 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) 45.83 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.045, 91.656, 118.945, 90, 90, 90
R / Rfree (%) 18.6 / 22.8

Other elements in 7g7j:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Sodium (Na) 1 atom
Zinc (Zn) 1 atom
Potassium (K) 1 atom
Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm (pdb code 7g7j). 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 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm, PDB code: 7g7j:

Chlorine binding site 1 out of 1 in 7g7j

Go back to Chlorine Binding Sites List in 7g7j
Chlorine binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 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 4-[(3AR,6AR)-2- [(E)-3-[2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Prop-2-Enoyl]-1,3,3A,4,6,6A-Hexahydropyrrolo[3,4-C]Pyrrole-5- Carbonyl]-3-Fluorobenzenesulfonamide, I.E. Smiles [C@@H]12CN(C(=O) C3C(Cc(CC3)S(=O)(=O)N)F)C[C@H]1CN(C2)C(=O)/C=C/C1CCC(CC1CN1N=Nc(=N1) C)C(F)(F)F with IC50=0.00194649 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:43.9
occ:1.00
 N A:ASN230 3.3 33.4 1.0
NH1 A:ARG391 3.3 29.7 1.0
CA A:GLY229 3.4 28.4 1.0
N A:SER231 3.6 36.0 1.0
C A:GLY229 3.8 32.9 1.0
O A:SER231 3.9 35.2 1.0
CG1 A:VAL385 4.2 32.9 1.0
CA A:ASN230 4.2 34.9 1.0
CE A:LYS208 4.2 38.5 1.0
CZ A:ARG391 4.3 30.5 1.0
CB A:ASN230 4.4 34.9 1.0
CB A:SER231 4.4 42.6 1.0
C A:ASN230 4.4 37.5 1.0
CA A:SER231 4.5 37.0 1.0
CD1 A:LEU389 4.5 34.9 1.0
NH2 A:ARG391 4.6 31.1 1.0
C A:SER231 4.7 35.8 1.0
CG A:LYS208 4.7 29.7 1.0
N A:GLY229 4.7 24.6 1.0
CD2 A:LEU389 4.8 38.3 1.0
CG A:LEU389 4.9 32.9 1.0
O A:VAL228 4.9 25.2 1.0
O A:GLY229 4.9 30.7 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 01:16:39 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy