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Calcium in PDB 5qj3: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3 was solved by J.A.Khan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.44 / 2.76
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 106.541, 106.541, 238.694, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.8

Other elements in 5qj3:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine (pdb code 5qj3). 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 Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 5qj3

Go back to Calcium Binding Sites List in 5qj3
Calcium binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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 Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca611

b:31.0
occ:1.00
 OG B:SER174 2.1 30.6 1.0
O A:ASP96 2.3 30.3 1.0
OD1 B:ASP172 2.3 28.3 1.0
O B:PHE170 2.4 31.4 1.0
OG1 B:THR168 2.4 42.8 1.0
OD1 A:ASP96 2.4 40.4 1.0
O B:THR168 2.5 39.6 1.0
CB B:SER174 3.2 28.4 1.0
CG B:ASP172 3.4 34.5 1.0
C A:ASP96 3.4 31.5 1.0
C B:THR168 3.4 37.8 1.0
C B:PHE170 3.6 31.5 1.0
CG A:ASP96 3.6 40.7 1.0
CB B:THR168 3.7 40.8 1.0
OD2 B:ASP172 3.8 44.2 1.0
CA B:THR168 3.9 32.3 1.0
N B:SER174 4.0 26.6 1.0
CA A:ASP96 4.1 25.9 1.0
N B:PHE170 4.1 25.8 1.0
N B:THR168 4.1 31.5 1.0
N B:ASP172 4.2 29.4 1.0
CA B:SER174 4.2 25.7 1.0
CB A:ASP96 4.3 27.7 1.0
CA B:PHE170 4.3 24.1 1.0
C B:SER169 4.4 32.0 1.0
N B:SER169 4.5 31.6 1.0
N A:LEU97 4.5 28.5 1.0
OD2 A:ASP96 4.5 48.1 1.0
N B:VAL171 4.6 30.8 1.0
CB B:ASP172 4.6 29.2 1.0
CG2 B:THR168 4.7 39.1 1.0
O B:SER169 4.8 32.1 1.0
CA B:VAL171 4.8 31.0 1.0
CA B:ASP172 4.8 28.4 1.0
CB B:PHE170 4.8 24.4 1.0
CA A:LEU97 4.9 27.6 1.0
CA B:SER169 4.9 30.0 1.0
OG B:SER179 5.0 39.0 1.0
N B:ALA173 5.0 27.9 1.0

Calcium binding site 2 out of 2 in 5qj3

Go back to Calcium Binding Sites List in 5qj3
Calcium binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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 Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca611

b:23.8
occ:1.00
 OG E:SER174 2.2 25.7 1.0
O E:PHE170 2.3 25.7 1.0
O D:ASP96 2.3 29.6 1.0
OD1 E:ASP172 2.4 30.8 1.0
OD1 D:ASP96 2.4 34.6 1.0
OG1 E:THR168 2.5 20.5 1.0
O E:THR168 2.6 29.9 1.0
CB E:SER174 3.2 23.4 1.0
CG E:ASP172 3.4 33.1 1.0
C D:ASP96 3.4 28.4 1.0
C E:THR168 3.5 29.1 1.0
C E:PHE170 3.5 26.2 1.0
CG D:ASP96 3.6 36.4 1.0
CB E:THR168 3.8 15.7 1.0
OD2 E:ASP172 3.9 41.1 1.0
CA E:THR168 4.0 21.0 1.0
N E:SER174 4.0 22.7 1.0
CA D:ASP96 4.1 23.9 1.0
N E:ASP172 4.1 24.8 1.0
N E:PHE170 4.1 23.9 1.0
N E:THR168 4.2 21.1 1.0
CA E:SER174 4.2 21.5 1.0
CB D:ASP96 4.3 26.7 1.0
CA E:PHE170 4.3 23.4 1.0
C E:SER169 4.4 28.1 1.0
N D:LEU97 4.5 23.2 1.0
N E:VAL171 4.5 21.3 1.0
O D:HOH202 4.5 20.2 1.0
N E:SER169 4.5 26.1 1.0
OD2 D:ASP96 4.6 41.8 1.0
CB E:ASP172 4.6 27.1 1.0
O E:SER169 4.7 27.4 1.0
CA E:VAL171 4.7 20.5 1.0
CA E:ASP172 4.8 25.6 1.0
CG2 E:THR168 4.8 8.7 1.0
CB E:PHE170 4.8 24.8 1.0
CA D:LEU97 4.9 21.8 1.0
CA E:SER169 4.9 25.1 1.0
N E:ALA173 4.9 25.8 1.0
C E:VAL171 4.9 27.0 1.0
C E:ASP172 4.9 31.9 1.0

Reference:

N.R.Wurtz, A.Viet, S.A.Shaw, A.Dilger, M.N.Valente, J.A.Khan, S.Jusuf, R.Narayanan, G.Fernando, F.Lo, X.Liu, G.A.Locke, L.Kopcho, L.M.Abell, P.Sleph, M.Basso, L.Zhao, R.R.Wexler, F.Duclos, E.K.Kick. Potent Triazolopyridine Myeloperoxidase Inhibitors. Acs Med Chem Lett V. 9 1175 2018.
ISSN: ISSN 1948-5875
PubMed: 30613322
DOI: 10.1021/ACSMEDCHEMLETT.8B00308
Page generated: Mon Jul 15 10:05:17 2024

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