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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: Tue Apr 4 20:15:16 2023

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