Atomistry » Zinc » PDB 7g5x-7g70 » 7g61
Atomistry »
  Zinc »
    PDB 7g5x-7g70 »
      7g61 »

Zinc in PDB 7g61: Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm, PDB code: 7g61 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) 68.83 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.951, 91.727, 119.725, 90, 90, 90
R / Rfree (%) 16.3 / 20.6

Other elements in 7g61:

The structure of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm also contains other interesting chemical elements:

Sodium (Na) 1 atom
Calcium (Ca) 2 atoms
Potassium (K) 1 atom
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm (pdb code 7g61). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm, PDB code: 7g61:

Zinc binding site 1 out of 1 in 7g61

Go back to Zinc Binding Sites List in 7g61
Zinc binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with (2S)-6-Chloro-2- [[6-(Oxetan-3-Ylsulfonyl)-5,7-Dihydropyrrolo[3,4-D]Pyrimidin-2- Yl]Amino]-2,3-Dihydro-1H-Indene-4-Carbonitrile, I.E. Smiles N#CC1CC(Cl)CC2C1C[C@H](C2)NC1NC2C(CN1)Cn(C2)S(=O)(=O)C1COC1 with IC50=0.00466106 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1007

b:17.7
occ:1.00
 OXT A:ACT1006 1.8 30.0 1.0
OD1 A:ASP311 2.0 20.1 1.0
NE2 A:HIS315 2.1 18.7 1.0
NE2 A:HIS474 2.1 15.6 1.0
OD2 A:ASP311 2.5 22.5 1.0
CG A:ASP311 2.6 18.6 1.0
C A:ACT1006 2.7 46.7 1.0
CD2 A:HIS315 3.0 17.2 1.0
CD2 A:HIS474 3.1 14.5 1.0
O A:ACT1006 3.1 57.0 1.0
CE1 A:HIS474 3.1 14.4 1.0
CE1 A:HIS315 3.1 24.2 1.0
O A:HOH1168 3.8 38.5 1.0
CB A:ASP311 4.1 16.3 1.0
CH3 A:ACT1006 4.1 49.3 1.0
CG A:HIS315 4.2 18.4 1.0
O A:HOH1103 4.2 22.3 1.0
CG A:HIS474 4.2 14.3 1.0
ND1 A:HIS474 4.2 15.2 1.0
ND1 A:HIS315 4.2 19.6 1.0
CE1 A:HIS359 4.3 14.0 1.0
OG1 A:THR209 4.5 18.3 1.0
CE A:MET361 4.5 15.3 1.0
CA A:CA1002 4.5 25.8 1.0
NE2 A:HIS359 4.5 13.7 1.0
OD1 A:ASP171 4.6 15.8 0.6
O A:HOH1328 4.7 38.7 1.0
OD2 A:ASP171 4.8 21.6 0.4
O A:ASP311 4.8 14.2 1.0
OD1 A:ASP171 4.9 18.4 0.4
CA A:ASP311 4.9 16.1 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 Feb 9 00:33:09 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