Atomistry » Calcium » PDB 7g2r-7g3u » 7g2w
Atomistry »
  Calcium »
    PDB 7g2r-7g3u »
      7g2w »

Calcium in PDB 7g2w: Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm, PDB code: 7g2w 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) 48.99 / 1.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 81.95, 90.58, 116.49, 90, 90, 90
R / Rfree (%) 13.2 / 16.9

Other elements in 7g2w:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 3 atoms
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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm (pdb code 7g2w). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm, PDB code: 7g2w:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 7g2w

Go back to Calcium Binding Sites List in 7g2w
Calcium binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca903

b:26.1
occ:1.00
 O A:HOH1589 2.3 41.9 1.0
O A:HOH1761 2.3 32.6 1.0
O A:HOH1539 2.4 34.4 1.0
OD1 A:ASP72 2.4 31.7 1.0
OD2 A:ASP72 2.5 27.8 1.0
CG A:ASP72 2.8 27.0 1.0
CB A:ASP72 4.4 23.4 1.0
O A:HOH1775 4.8 40.9 1.0
O A:HOH1019 4.9 39.8 1.0
O A:HOH1537 4.9 35.5 1.0

Calcium binding site 2 out of 3 in 7g2w

Go back to Calcium Binding Sites List in 7g2w
Calcium binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca904

b:28.8
occ:1.00
 OG1 A:THR209 1.5 16.1 1.0
OD1 A:ASP171 2.0 14.8 1.0
NE2 A:HIS359 2.0 13.4 1.0
CG A:ASP171 2.6 13.4 1.0
OD2 A:ASP358 2.6 26.3 1.0
OD2 A:ASP171 2.6 20.4 1.0
CB A:THR209 2.7 13.3 1.0
CE1 A:HIS359 2.9 12.6 1.0
CD2 A:HIS359 3.0 11.8 1.0
CG A:ASP358 3.2 15.0 1.0
O34 A:XJC901 3.2 19.7 1.0
CA A:THR209 3.3 11.4 1.0
OD1 A:ASP358 3.3 13.9 1.0
CG2 A:THR209 3.4 15.7 1.0
N A:THR209 3.6 11.2 1.0
CB A:ASP171 3.9 12.0 1.0
O35 A:XJC901 4.0 16.9 1.0
S33 A:XJC901 4.0 18.1 1.0
ND1 A:HIS359 4.0 11.1 1.0
CG A:HIS359 4.1 11.0 1.0
OD1 A:ASP311 4.2 13.4 1.0
C6 A:XJC901 4.2 21.5 1.0
C1 A:XJC901 4.2 21.3 1.0
CA A:ASP171 4.3 11.5 1.0
N A:GLY172 4.3 10.8 1.0
CE1 A:HIS474 4.4 10.7 1.0
CB A:ASP358 4.4 13.7 1.0
CG A:ASP311 4.4 12.6 1.0
ZN A:ZN909 4.5 12.6 1.0
C A:LYS208 4.5 10.9 1.0
C A:THR209 4.7 10.5 1.0
NE2 A:HIS474 4.7 12.1 1.0
C A:ASP171 4.7 10.8 1.0
OD2 A:ASP311 4.9 14.3 1.0
CB A:ASP311 4.9 12.0 1.0

Calcium binding site 3 out of 3 in 7g2w

Go back to Calcium Binding Sites List in 7g2w
Calcium binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca911

b:11.3
occ:1.00
 O A:LEU745 2.3 11.3 1.0
OD1 A:ASP739 2.3 10.7 1.0
OD1 A:ASP747 2.3 12.7 1.0
OD1 A:ASN741 2.3 12.8 1.0
OD1 A:ASP743 2.3 12.6 1.0
O A:HOH1512 2.4 15.9 1.0
CG A:ASP743 3.3 13.1 1.0
CG A:ASN741 3.4 13.1 1.0
CG A:ASP739 3.5 9.9 1.0
C A:LEU745 3.5 11.2 1.0
CG A:ASP747 3.5 12.2 1.0
OD2 A:ASP743 3.8 15.6 1.0
ND2 A:ASN741 3.8 20.4 1.0
CA A:ASP739 3.9 10.4 1.0
N A:ASP747 3.9 11.3 1.0
C A:ARG746 4.0 11.7 1.0
N A:LEU745 4.1 10.8 1.0
CA A:ASP747 4.1 11.6 1.0
CB A:ASP739 4.2 10.8 1.0
CA A:LEU745 4.2 10.6 1.0
O A:ARG746 4.2 12.1 1.0
N A:ASP743 4.3 12.1 1.0
OD2 A:ASP739 4.4 11.2 1.0
OD2 A:ASP747 4.4 12.8 1.0
C A:ASP739 4.4 11.0 1.0
O A:PHE738 4.4 11.1 1.0
CB A:ASP747 4.4 12.2 1.0
CB A:LEU745 4.5 12.6 1.0
CB A:ASP743 4.5 13.1 1.0
N A:ARG746 4.5 10.8 1.0
N A:ASN741 4.5 11.5 1.0
O A:HOH1376 4.5 23.5 1.0
OE2 A:GLU751 4.6 22.0 1.0
CB A:ASN741 4.7 12.1 1.0
N A:TYR740 4.7 11.2 1.0
N A:TYR742 4.7 11.4 1.0
CA A:ARG746 4.7 10.9 1.0
CA A:ASP743 4.8 11.8 1.0
C A:ASN741 4.8 11.9 1.0
CA A:ASN741 4.8 12.0 1.0
N A:GLY744 4.9 10.9 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 15:35:10 2025

Last articles

Na in 7G4Y
Na in 7G4L
Na in 7G4U
Na in 7G4B
Na in 7G4H
Na in 7G4K
Na in 7G4M
Na in 7G4R
Na in 7G42
Na in 7G46
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy