Atomistry » Calcium » PDB 7f9g-7g2q » 7g2l
Atomistry »
  Calcium »
    PDB 7f9g-7g2q »
      7g2l »

Calcium in PDB 7g2l: Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm, PDB code: 7g2l was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.85 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.032, 91.704, 119.464, 90, 90, 90
R / Rfree (%) 17.6 / 21.2

Other elements in 7g2l:

The structure of Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm also contains other interesting chemical elements:

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

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm (pdb code 7g2l). 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 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm, PDB code: 7g2l:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7g2l

Go back to Calcium Binding Sites List in 7g2l
Calcium binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 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 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca907

b:22.6
occ:1.00
 OD1 A:ASP743 2.2 23.0 1.0
O A:HOH1346 2.2 28.6 1.0
OD1 A:ASP739 2.3 22.5 1.0
OD1 A:ASP747 2.3 22.8 1.0
OD1 A:ASN741 2.3 25.1 1.0
O A:LEU745 2.3 23.2 1.0
CG A:ASP743 3.2 25.5 1.0
CG A:ASN741 3.4 27.2 1.0
CG A:ASP739 3.4 21.5 1.0
C A:LEU745 3.5 22.5 1.0
CG A:ASP747 3.5 23.6 1.0
OD2 A:ASP743 3.7 26.8 1.0
ND2 A:ASN741 3.8 27.7 1.0
CA A:ASP739 3.9 19.0 1.0
N A:ASP747 4.0 21.4 1.0
N A:LEU745 4.1 21.4 1.0
C A:ARG746 4.1 22.2 1.0
O A:ARG746 4.2 20.9 1.0
CB A:ASP739 4.2 19.9 1.0
CA A:ASP747 4.2 23.0 1.0
CA A:LEU745 4.2 22.6 1.0
N A:ASP743 4.3 23.2 1.0
OD2 A:ASP739 4.4 21.2 1.0
OD2 A:ASP747 4.4 24.0 1.0
CB A:ASP743 4.4 23.4 1.0
O A:PHE738 4.4 19.0 1.0
N A:ASN741 4.5 23.6 1.0
CB A:ASP747 4.5 21.8 1.0
C A:ASP739 4.5 21.0 1.0
CB A:LEU745 4.5 25.9 1.0
N A:ARG746 4.5 22.8 1.0
OE2 A:GLU751 4.7 35.4 1.0
CB A:ASN741 4.7 25.3 1.0
N A:TYR742 4.7 23.8 1.0
CA A:ASP743 4.8 22.8 1.0
CA A:ARG746 4.8 22.2 1.0
N A:TYR740 4.8 22.9 1.0
O A:HOH1329 4.8 34.5 1.0
N A:GLY744 4.9 22.8 1.0
C A:ASN741 4.9 24.4 1.0
CA A:ASN741 4.9 25.3 1.0

Calcium binding site 2 out of 2 in 7g2l

Go back to Calcium Binding Sites List in 7g2l
Calcium binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 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 2-Chloro-5-(5- Cyclopropyloxy-2-Fluorophenyl)-4-(1H-Pyrazolo[3,4-C]Pyridin-3- Ylmethoxy)Benzonitrile, I.E. Smiles C1C(C1)OC1CCC(F)C(C1)C1CC(C#N) C(Cl)CC1OCC1=NNC2CNCCC12 with IC50=0.787674 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca909

b:41.7
occ:1.00
 OD1 A:ASP171 2.0 32.3 1.0
OG1 A:THR209 2.0 28.1 1.0
NE2 A:HIS359 2.3 24.7 1.0
OD2 A:ASP358 2.3 29.1 1.0
CG A:ASP171 2.6 29.1 1.0
OD2 A:ASP171 2.6 35.1 1.0
CB A:THR209 2.9 26.2 1.0
CE1 A:HIS359 3.1 24.2 1.0
CG2 A:THR209 3.2 27.7 1.0
CG A:ASP358 3.2 26.0 1.0
CD2 A:HIS359 3.3 25.1 1.0
CA A:THR209 3.4 25.6 1.0
OD1 A:ASP358 3.5 23.6 1.0
N A:THR209 3.8 24.6 1.0
CB A:ASP171 4.0 28.2 1.0
O A:HOH1002 4.1 33.7 1.0
OD1 A:ASP311 4.2 27.2 1.0
ND1 A:HIS359 4.2 24.1 1.0
O A:HOH1355 4.3 34.4 1.0
CG A:HIS359 4.3 23.5 1.0
N A:GLY172 4.3 25.3 1.0
CE1 A:HIS474 4.4 22.7 1.0
CA A:ASP171 4.4 26.6 1.0
CG A:ASP311 4.4 25.6 1.0
ZN A:ZN905 4.5 28.4 1.0
NE2 A:HIS474 4.5 23.0 1.0
CB A:ASP358 4.5 24.4 1.0
C A:LYS208 4.7 25.4 1.0
C A:THR209 4.7 26.0 1.0
C A:ASP171 4.7 26.7 1.0
OD2 A:ASP311 4.8 28.7 1.0
CB A:ASP311 4.8 24.4 1.0
OH A:TYR306 5.0 29.3 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 15:33:32 2025

Last articles

Na in 7G49
Na in 7G5K
Na in 7G5B
Na in 7G4W
Na in 7G56
Na in 7G4C
Na in 7G5S
Na in 7G5J
Na in 7G59
Na in 7G5A
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy