Atomistry » Calcium » PDB 7g77-7jl8 » 7g7h
Atomistry »
  Calcium »
    PDB 7g77-7jl8 »
      7g7h »

Calcium in PDB 7g7h: Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm, PDB code: 7g7h 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) 48.42 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.797, 91.443, 118.645, 90, 90, 90
R / Rfree (%) 18.2 / 21.7

Other elements in 7g7h:

The structure of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Potassium (K) 1 atom
Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom
Sodium (Na) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm (pdb code 7g7h). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm, PDB code: 7g7h:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g7h

Go back to Calcium Binding Sites List in 7g7h
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:38.2
occ:1.00
 OD1 A:ASP171 1.8 31.3 1.0
OG1 A:THR209 1.8 26.5 1.0
NE2 A:HIS359 2.1 23.2 1.0
OD2 A:ASP358 2.3 29.3 1.0
CG A:ASP171 2.8 31.9 1.0
CB A:THR209 2.8 26.0 1.0
CE1 A:HIS359 3.0 22.7 1.0
CD2 A:HIS359 3.0 22.8 1.0
CG A:ASP358 3.1 26.8 1.0
CG2 A:THR209 3.2 27.6 1.0
CA A:THR209 3.2 24.7 1.0
OD2 A:ASP171 3.3 40.9 1.0
OD1 A:ASP358 3.4 21.8 1.0
O A:HOH1021 3.5 34.4 1.0
N A:THR209 3.8 24.8 1.0
ND1 A:HIS359 4.0 21.4 1.0
CB A:ASP171 4.0 26.5 1.0
CG A:HIS359 4.1 21.6 1.0
OD1 A:ASP311 4.2 26.3 1.0
N A:GLY172 4.2 24.6 1.0
O A:HOH1004 4.3 33.2 1.0
CA A:ASP171 4.3 27.0 1.0
CE1 A:HIS474 4.4 23.3 1.0
CB A:ASP358 4.4 22.6 1.0
CG A:ASP311 4.4 28.7 1.0
ZN A:ZN906 4.6 27.6 1.0
C A:THR209 4.6 24.8 1.0
NE2 A:HIS474 4.6 22.4 1.0
O A:HOH1337 4.6 36.8 1.0
C A:LYS208 4.6 25.5 1.0
C A:ASP171 4.6 26.3 1.0
CB A:ASP311 4.8 24.7 1.0
OD2 A:ASP311 4.9 35.9 1.0
OH A:TYR306 4.9 33.8 1.0

Calcium binding site 2 out of 2 in 7g7h

Go back to Calcium Binding Sites List in 7g7h
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with (E)-N-Methyl-3-[2- [(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl)Phenyl]-N-(2- Phenoxyethyl)Prop-2-Enamide, I.E. Smiles CC1=Nn(N=N1)CC1CC(C(F)(F)F) CCC1/C=C/C(=O)N(CCOC1CCCCC1)C with IC50=0.00849012 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca908

b:22.2
occ:1.00
 OD1 A:ASP747 2.2 24.0 1.0
O A:LEU745 2.3 21.9 1.0
OD1 A:ASN741 2.3 23.9 1.0
OD1 A:ASP739 2.3 19.9 1.0
O A:HOH1319 2.3 26.1 1.0
OD1 A:ASP743 2.4 24.9 1.0
CG A:ASP743 3.3 25.0 1.0
CG A:ASN741 3.4 26.8 1.0
C A:LEU745 3.4 21.1 1.0
CG A:ASP739 3.5 20.8 1.0
CG A:ASP747 3.5 24.8 1.0
OD2 A:ASP743 3.7 26.5 1.0
ND2 A:ASN741 3.8 30.5 1.0
N A:ASP747 3.9 21.6 1.0
CA A:ASP739 4.0 20.9 1.0
N A:LEU745 4.1 20.0 1.0
C A:ARG746 4.1 21.8 1.0
CA A:ASP747 4.2 24.1 1.0
CA A:LEU745 4.2 21.2 1.0
CB A:ASP739 4.2 19.9 1.0
O A:ARG746 4.3 21.4 1.0
OD2 A:ASP747 4.3 25.3 1.0
N A:ASP743 4.3 22.6 1.0
OD2 A:ASP739 4.4 22.2 1.0
CB A:ASP747 4.4 23.6 1.0
N A:ARG746 4.5 20.6 1.0
CB A:LEU745 4.5 22.8 1.0
N A:ASN741 4.5 20.4 1.0
O A:PHE738 4.5 21.8 1.0
C A:ASP739 4.5 21.5 1.0
CB A:ASP743 4.6 23.9 1.0
CB A:ASN741 4.7 23.5 1.0
OE2 A:GLU751 4.7 40.5 1.0
N A:TYR740 4.7 21.5 1.0
N A:TYR742 4.7 22.1 1.0
CA A:ARG746 4.8 20.6 1.0
C A:ASN741 4.8 22.3 1.0
N A:GLY744 4.8 23.3 1.0
CA A:ASP743 4.9 22.8 1.0
CA A:ASN741 4.9 21.7 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: Sat Feb 8 16:03:01 2025

Last articles

Zn in 8TU8
Zn in 8TU7
Zn in 8S6Z
Zn in 8S4F
Zn in 8RR4
Zn in 8RR3
Zn in 8RR1
Zn in 8RIP
Zn in 8RL5
Zn in 8RIO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy