Atomistry » Calcium » PDB 5s5u-5sy1 » 5s9l
Atomistry »
  Calcium »
    PDB 5s5u-5sy1 »
      5s9l »

Calcium in PDB 5s9l: Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%

Enzymatic activity of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%

All present enzymatic activity of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%:
3.1.4.39;

Protein crystallography data

The structure of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%, PDB code: 5s9l was solved by M.Stihle, D.Hunziker, J.Benz, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.70 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.543, 91.259, 118.405, 90, 90, 90
R / Rfree (%) 15.8 / 19.1

Other elements in 5s9l:

The structure of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1% also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom
Potassium (K) 1 atom
Sodium (Na) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1% (pdb code 5s9l). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%, PDB code: 5s9l:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 5s9l

Go back to Calcium Binding Sites List in 5s9l
Calcium binding site 1 out of 2 in the Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca901

b:52.2
occ:1.00
 OD1 A:ASP171 2.1 28.3 1.0
NE2 A:HIS359 2.3 19.2 1.0
OD2 A:ASP358 2.4 24.0 1.0
OG1 A:THR209 2.8 29.4 1.0
CG A:ASP171 2.9 26.9 1.0
CG2 A:THR209 3.1 28.0 1.0
CE1 A:HIS359 3.1 20.8 1.0
CB A:THR209 3.1 26.6 1.0
OD2 A:ASP171 3.2 35.8 1.0
CG A:ASP358 3.3 21.4 1.0
CD2 A:HIS359 3.3 20.2 1.0
CA A:THR209 3.3 22.2 1.0
OD1 A:ASP358 3.6 18.3 1.0
N A:THR209 3.9 19.9 1.0
OD1 A:ASP311 4.0 24.5 1.0
C27 A:6ZO906 4.1 28.2 1.0
CE1 A:HIS474 4.1 17.6 1.0
ND1 A:HIS359 4.2 18.7 1.0
ZN A:ZN907 4.3 21.4 1.0
CB A:ASP171 4.3 23.2 1.0
CG A:HIS359 4.3 18.4 1.0
NE2 A:HIS474 4.3 18.1 1.0
CG A:ASP311 4.4 23.5 1.0
N A:GLY172 4.4 20.7 1.0
C28 A:6ZO906 4.4 27.7 1.0
N31 A:6ZO906 4.5 23.5 1.0
CB A:ASP358 4.5 18.6 1.0
CA A:ASP171 4.6 21.6 1.0
C A:THR209 4.6 20.1 1.0
C A:LYS208 4.6 20.2 1.0
OD2 A:ASP311 4.8 31.2 1.0
C25 A:6ZO906 4.9 28.0 1.0
CB A:ASP311 4.9 20.7 1.0
C A:ASP171 4.9 22.3 1.0
ND1 A:HIS474 4.9 18.3 1.0
O A:THR209 5.0 19.2 1.0

Calcium binding site 2 out of 2 in 5s9l

Go back to Calcium Binding Sites List in 5s9l
Calcium binding site 2 out of 2 in the Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1%


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Autotaxin, 4-[3-Oxo-3-(2-Oxo-2,3-Dihydro-Benzooxazol-6-Yl)-Propyl]- Piperazine-1-Carboxylic Acid 3,5-Dichloro-Benzyl Ester, 1.90A, P212121, Rfree=19.1% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca909

b:19.4
occ:1.00
 OD1 A:ASP747 2.3 20.2 1.0
O A:LEU745 2.3 20.9 1.0
OD1 A:ASP739 2.3 17.7 1.0
OD1 A:ASN741 2.3 19.5 1.0
OD1 A:ASP743 2.4 20.4 1.0
O A:HOH1425 2.4 21.4 1.0
CG A:ASP743 3.3 21.2 1.0
CG A:ASN741 3.4 23.3 1.0
C A:LEU745 3.5 18.5 1.0
CG A:ASP739 3.5 19.7 1.0
CG A:ASP747 3.5 20.4 1.0
OD2 A:ASP743 3.8 21.7 1.0
ND2 A:ASN741 3.8 23.7 1.0
N A:ASP747 3.9 18.0 1.0
CA A:ASP739 3.9 19.1 1.0
C A:ARG746 4.0 19.3 1.0
N A:LEU745 4.1 17.7 1.0
CA A:ASP747 4.1 19.5 1.0
O A:ARG746 4.2 17.6 1.0
CB A:ASP739 4.2 18.6 1.0
CA A:LEU745 4.2 18.8 1.0
N A:ASP743 4.3 18.6 1.0
OD2 A:ASP747 4.4 23.1 1.0
OD2 A:ASP739 4.4 18.9 1.0
CB A:ASP747 4.4 20.1 1.0
O A:PHE738 4.4 18.8 1.0
N A:ARG746 4.5 18.3 1.0
C A:ASP739 4.5 19.1 1.0
CB A:LEU745 4.5 19.5 1.0
CB A:ASP743 4.5 21.2 1.0
N A:ASN741 4.5 19.9 1.0
O A:HOH1305 4.6 39.4 1.0
OE2 A:GLU751 4.7 34.5 1.0
CB A:ASN741 4.7 21.1 1.0
N A:TYR740 4.7 20.2 1.0
CA A:ARG746 4.8 19.9 1.0
N A:TYR742 4.8 20.1 1.0
CA A:ASP743 4.8 19.5 1.0
N A:GLY744 4.9 20.0 1.0
C A:ASN741 4.9 21.3 1.0
CA A:ASN741 4.9 21.4 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: Mon Jul 15 10:28:13 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy