Atomistry » Chlorine » PDB 5s33-5sdc » 5s9l
Atomistry »
  Chlorine »
    PDB 5s33-5sdc »
      5s9l »

Chlorine 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:

Zinc (Zn) 1 atom
Calcium (Ca) 2 atoms
Potassium (K) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5s9l

Go back to Chlorine Binding Sites List in 5s9l
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl906

b:54.6
occ:1.00
 CL19 A:6ZO906 0.0 54.6 1.0
C5 A:6ZO906 1.7 40.6 1.0
C6 A:6ZO906 2.7 33.5 1.0
C3 A:6ZO906 2.7 36.6 1.0
CG2 A:ILE167 3.8 22.1 1.0
C4 A:6ZO906 3.9 36.4 1.0
C1 A:6ZO906 4.0 41.4 1.0
CB A:SER169 4.2 25.9 1.0
CB A:LEU216 4.3 18.9 1.0
C2 A:6ZO906 4.5 35.0 1.0
CD1 A:LEU216 4.5 27.0 1.0
OG A:SER169 4.5 30.9 1.0
CD2 A:PHE273 4.5 28.9 1.0
CD2 A:LEU213 4.7 23.9 1.0
O A:LEU213 4.7 18.8 1.0
CE2 A:PHE273 4.7 31.7 1.0
CB A:ILE167 4.8 20.7 1.0
CD1 A:ILE167 4.8 21.6 1.0

Chlorine binding site 2 out of 2 in 5s9l

Go back to Chlorine Binding Sites List in 5s9l
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl906

b:38.3
occ:1.00
 CL18 A:6ZO906 0.0 38.3 1.0
C4 A:6ZO906 1.7 36.4 1.0
C6 A:6ZO906 2.7 33.5 1.0
C2 A:6ZO906 2.7 35.0 1.0
O A:LEU213 3.5 18.8 1.0
CZ A:PHE274 3.7 44.8 1.0
CH2 A:TRP260 3.7 25.6 1.0
C A:LEU213 3.8 17.1 1.0
C5 A:6ZO906 3.9 40.6 1.0
CZ3 A:TRP260 4.0 26.2 1.0
C1 A:6ZO906 4.0 41.4 1.0
CB A:ALA217 4.0 21.9 1.0
CE2 A:PHE274 4.1 45.2 1.0
CD1 A:TYR214 4.1 19.5 1.0
CB A:LEU213 4.1 19.1 1.0
CA A:TYR214 4.1 18.1 1.0
N A:TYR214 4.1 16.6 1.0
CE1 A:PHE274 4.4 43.1 1.0
C3 A:6ZO906 4.5 36.6 1.0
CA A:LEU213 4.5 17.9 1.0
CB A:TYR214 4.7 19.6 1.0
CG A:TYR214 4.9 19.2 1.0
CE1 A:TYR214 4.9 20.9 1.0
CZ2 A:TRP260 5.0 27.1 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: Fri Jul 26 16:39:09 2024

Last articles

Ca in 5T2H
Ca in 5SZQ
Ca in 5SZO
Ca in 5SZP
Ca in 5SZN
Ca in 5SZM
Ca in 5SZL
Ca in 5SY1
Ca in 5SWI
Ca in 5SVE
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy