Atomistry » Zinc » PDB 7g5x-7g70 » 7g6w
Atomistry »
  Zinc »
    PDB 7g5x-7g70 »
      7g6w »

Zinc in PDB 7g6w: Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm, PDB code: 7g6w was solved by M.Stihle, J.Benz, D.Hunziker, E.Martin-Rainer, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.91 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.963, 91.824, 119.643, 90, 90, 90
R / Rfree (%) 18.4 / 22.3

Other elements in 7g6w:

The structure of Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Sodium (Na) 2 atoms
Calcium (Ca) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm (pdb code 7g6w). 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 N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm, PDB code: 7g6w:

Zinc binding site 1 out of 1 in 7g6w

Go back to Zinc Binding Sites List in 7g6w
Zinc binding site 1 out of 1 in the Crystal Structure of Rat Autotaxin in Complex with N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 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 N-[(3,4- Dichlorophenyl)Methyl]-2-[4-Oxo-6-[4-(Oxolan-3-Ylmethyl)Piperazin-1- Yl]Quinazolin-3-Yl]Acetamide, I.E. Smiles O=C1N(Cc(=O)NCC2CC(Cl) C(Cl)CC2)C=NC2C1CC(N1CCN(C[C@H]3CCOC3)CC1)CC2 with IC50=0.0358891 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn906

b:23.1
occ:1.00
 O A:HOH1482 1.9 28.3 1.0
OD2 A:ASP311 2.0 23.8 1.0
NE2 A:HIS315 2.1 26.7 1.0
NE2 A:HIS474 2.1 20.5 1.0
OD1 A:ASP311 2.7 23.7 1.0
CG A:ASP311 2.7 21.2 1.0
CD2 A:HIS315 3.0 24.8 1.0
CD2 A:HIS474 3.0 17.3 1.0
CE1 A:HIS315 3.1 28.8 1.0
CE1 A:HIS474 3.1 18.3 1.0
O A:HOH1066 4.0 35.1 1.0
O A:HOH1013 4.0 34.1 1.0
CB A:ASP311 4.2 20.2 1.0
CG A:HIS315 4.2 23.6 1.0
CE1 A:HIS359 4.2 18.0 1.0
ND1 A:HIS315 4.2 25.3 1.0
CG A:HIS474 4.2 17.8 1.0
ND1 A:HIS474 4.2 17.2 1.0
OG1 A:THR209 4.4 27.5 1.0
CE A:MET361 4.5 17.8 1.0
NE2 A:HIS359 4.5 19.0 1.0
CA A:CA904 4.5 29.6 1.0
OD1 A:ASP171 4.7 26.2 1.0
O A:ASP311 4.9 19.5 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: Sun Feb 9 00:35:34 2025

Last articles

Mg in 5IVG
Mg in 5IUL
Mg in 5IUM
Mg in 5IRP
Mg in 5IUK
Mg in 5IUJ
Mg in 5IUC
Mg in 5IU0
Mg in 5IT5
Mg in 5ITZ
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy