Atomistry » Calcium » PDB 7g77-7jl8 » 7g7v
Atomistry »
  Calcium »
    PDB 7g77-7jl8 »
      7g7v »

Calcium in PDB 7g7v: Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm, PDB code: 7g7v 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) 48.64 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.307, 92.43, 119.114, 90, 90, 90
R / Rfree (%) 18 / 21.5

Other elements in 7g7v:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom
Sodium (Na) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm (pdb code 7g7v). 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 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm, PDB code: 7g7v:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g7v

Go back to Calcium Binding Sites List in 7g7v
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 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 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:14.7
occ:1.00
 OG1 A:THR209 1.9 19.0 1.0
OD1 A:ASP171 2.0 20.8 1.0
OD2 A:ASP358 2.0 18.6 1.0
NE2 A:HIS359 2.1 18.4 1.0
O A:HOH1002 2.3 42.5 1.0
CG A:ASP171 2.6 19.0 1.0
OD2 A:ASP171 2.7 22.6 1.0
CB A:THR209 3.0 18.0 1.0
CG A:ASP358 3.0 17.2 1.0
CD2 A:HIS359 3.0 16.7 1.0
CE1 A:HIS359 3.1 16.7 1.0
OD1 A:ASP358 3.3 16.0 1.0
CA A:THR209 3.4 16.1 1.0
CG2 A:THR209 3.5 19.1 1.0
O A:HOH1428 3.8 35.5 1.0
N A:THR209 3.8 15.8 1.0
CB A:ASP171 4.0 16.9 1.0
O A:HOH1104 4.1 23.1 1.0
OD1 A:ASP311 4.1 22.9 1.0
ND1 A:HIS359 4.2 18.9 1.0
CG A:HIS359 4.2 16.1 1.0
N A:GLY172 4.2 16.9 1.0
CA A:ASP171 4.4 16.4 1.0
CB A:ASP358 4.4 16.2 1.0
CE1 A:HIS474 4.4 19.1 1.0
CG A:ASP311 4.4 18.9 1.0
ZN A:ZN905 4.5 21.5 1.0
O A:HOH1494 4.5 33.6 1.0
NE2 A:HIS474 4.7 18.6 1.0
C A:ASP171 4.7 18.0 1.0
C A:LYS208 4.7 16.3 1.0
C A:THR209 4.8 17.0 1.0
CB A:ASP311 4.8 18.6 1.0
OD2 A:ASP311 4.9 23.2 1.0

Calcium binding site 2 out of 2 in 7g7v

Go back to Calcium Binding Sites List in 7g7v
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 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 3-Fluoro-4-[4-[3- [2-[(5-Methyltetrazol-2-Yl)Methyl]-4-(Trifluoromethyl) Phenyl]Propanoyl]Piperazin-1-Yl]Benzenesulfonamide, I.E. Smiles C(=O)(N1CCN(CC1)C1C(Cc(CC1)S(=O)(=O)N)F)CCC1CCC(CC1CN1N=Nc(=N1)C) C(F)(F)F with IC50=0.0757584 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:16.8
occ:1.00
 O A:HOH1437 2.3 21.4 1.0
OD1 A:ASP747 2.3 20.2 1.0
OD1 A:ASP739 2.3 16.4 1.0
OD1 A:ASN741 2.3 18.2 1.0
O A:LEU745 2.3 16.8 1.0
OD1 A:ASP743 2.4 18.7 1.0
CG A:ASP743 3.4 19.7 1.0
CG A:ASN741 3.4 21.1 1.0
C A:LEU745 3.5 16.4 1.0
CG A:ASP739 3.5 16.8 1.0
CG A:ASP747 3.5 17.1 1.0
OD2 A:ASP743 3.7 20.5 1.0
ND2 A:ASN741 3.9 22.0 1.0
CA A:ASP739 4.0 14.1 1.0
N A:ASP747 4.0 16.0 1.0
C A:ARG746 4.1 16.0 1.0
N A:LEU745 4.1 16.4 1.0
CA A:ASP747 4.1 15.2 1.0
O A:ARG746 4.2 17.0 1.0
CB A:ASP739 4.2 15.5 1.0
N A:ASP743 4.2 16.5 1.0
CA A:LEU745 4.2 17.2 1.0
OD2 A:ASP739 4.4 16.3 1.0
CB A:ASP747 4.4 15.7 1.0
OD2 A:ASP747 4.4 18.4 1.0
CB A:LEU745 4.5 16.2 1.0
C A:ASP739 4.5 16.5 1.0
N A:ASN741 4.5 17.0 1.0
N A:ARG746 4.5 16.7 1.0
O A:PHE738 4.5 15.5 1.0
CB A:ASP743 4.5 18.1 1.0
OE2 A:GLU751 4.5 26.8 1.0
N A:TYR740 4.7 15.2 1.0
O A:HOH1268 4.7 28.6 1.0
CB A:ASN741 4.7 17.6 1.0
CA A:ARG746 4.7 15.8 1.0
N A:TYR742 4.8 16.3 1.0
CA A:ASP743 4.8 17.2 1.0
C A:ASN741 4.9 17.3 1.0
CA A:ASN741 4.9 18.1 1.0
N A:GLY744 4.9 16.9 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 16:05:08 2025

Last articles

Mg in 9J2F
Mg in 9IZ4
Mg in 9MM2
Mg in 9MF6
Mg in 9MED
Mg in 9JKP
Mg in 9MEC
Mg in 9HM9
Mg in 9GOB
Mg in 9GO5
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy