Atomistry » Chlorine » PDB 7g2m-7g3w » 7g3s
Atomistry »
  Chlorine »
    PDB 7g2m-7g3w »
      7g3s »

Chlorine in PDB 7g3s: Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm, PDB code: 7g3s was solved by M.Stihle, J.Benz, D.Hunziker, E.Pinard, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.10 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.17, 92.208, 119.918, 90, 90, 90
R / Rfree (%) 16.9 / 22.4

Other elements in 7g3s:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Calcium (Ca) 2 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm (pdb code 7g3s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm, PDB code: 7g3s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g3s

Go back to Chlorine Binding Sites List in 7g3s
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 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-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:29.2
occ:1.00
 CL22 A:Y2U902 0.0 29.2 1.0
C20 A:Y2U902 1.7 26.0 1.0
C21 A:Y2U902 2.7 26.1 1.0
C19 A:Y2U902 2.7 24.2 1.0
CG2 A:ILE167 3.7 20.9 1.0
CB A:LEU216 3.9 19.1 1.0
C18 A:Y2U902 4.0 24.9 1.0
C15 A:Y2U902 4.0 23.4 1.0
CD1 A:ILE167 4.0 21.1 1.0
CE2 A:PHE273 4.3 22.1 1.0
CE A:MET512 4.4 19.6 1.0
C16 A:Y2U902 4.5 22.6 1.0
SD A:MET512 4.5 20.5 1.0
CB A:ILE167 4.5 19.9 1.0
CD1 A:LEU216 4.6 21.8 1.0
C A:LEU216 4.6 17.3 1.0
CD2 A:PHE273 4.6 21.9 1.0
CG1 A:ILE167 4.6 20.7 1.0
O A:LEU216 4.7 18.0 1.0
N A:ALA217 4.7 17.9 1.0
CG A:LEU216 4.8 20.4 1.0
CA A:LEU216 4.9 17.8 1.0
CA A:ALA217 5.0 17.9 1.0

Chlorine binding site 2 out of 2 in 7g3s

Go back to Chlorine Binding Sites List in 7g3s
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with 2-[(5-Chloro-2,3- Dihydro-1H-Inden-2-Yl)Amino]-6-(Oxetan-3-Yl)-7H-Pyrrolo[3,4- D]Pyrimidin-5-One, I.E. Smiles O=C1N(C2COC2)CC2NC(N[C@H]3CC4C(C3) Ccc(C4)Cl)NCC12 with IC50=0.150181 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:49.3
occ:1.00
 NH1 A:ARG391 3.3 27.2 1.0
N A:ASN230 3.4 36.6 1.0
CA A:GLY229 3.7 28.9 1.0
N A:SER231 3.9 36.0 1.0
C A:GLY229 4.0 32.5 1.0
CG1 A:VAL385 4.1 28.6 1.0
O A:HOH1188 4.2 42.6 1.0
O A:SER231 4.2 32.0 1.0
CD1 A:LEU389 4.2 28.6 1.0
CA A:ASN230 4.3 38.9 1.0
CZ A:ARG391 4.4 26.2 1.0
CB A:ASN230 4.4 40.5 1.0
CG A:LEU389 4.6 26.6 1.0
CD2 A:LEU389 4.6 28.9 1.0
C A:ASN230 4.6 39.3 1.0
CB A:SER231 4.7 37.7 1.0
NH2 A:ARG391 4.7 27.5 1.0
CG A:LYS208 4.7 22.8 1.0
CE A:LYS208 4.7 29.3 1.0
CA A:SER231 4.7 35.7 1.0
C A:SER231 5.0 34.5 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 16:53:10 2025

Last articles

K in 9G9V
K in 9DTR
K in 9C46
K in 9G9W
K in 9G9X
K in 9ESI
K in 9ESH
K in 8ZEX
K in 8VAV
K in 8VAZ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy