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Calcium in PDB 6wxz: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz 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) 98.02 / 2.23
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.416, 107.416, 239.631, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 24.2

Other elements in 6wxz:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine (pdb code 6wxz). 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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 6wxz

Go back to Calcium Binding Sites List in 6wxz
Calcium binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca202

b:50.2
occ:1.00
 OG B:SER174 2.2 46.0 1.0
OD1 B:ASP172 2.2 50.8 1.0
O A:ASP96 2.3 44.9 1.0
O B:PHE170 2.4 47.8 1.0
OD1 A:ASP96 2.4 49.4 1.0
OG1 B:THR168 2.5 48.4 1.0
O B:THR168 2.7 47.7 1.0
CB B:SER174 3.2 48.3 1.0
CG B:ASP172 3.3 50.4 1.0
C A:ASP96 3.5 45.1 1.0
C B:THR168 3.6 46.5 1.0
C B:PHE170 3.6 47.3 1.0
CG A:ASP96 3.6 49.7 1.0
OD2 B:ASP172 3.8 50.2 1.0
CB B:THR168 3.8 47.4 1.0
N B:SER174 4.0 50.1 1.0
CA A:ASP96 4.0 45.8 1.0
N B:ASP172 4.0 49.3 1.0
CA B:THR168 4.1 46.0 1.0
N B:PHE170 4.1 44.3 1.0
CA B:SER174 4.1 50.1 1.0
CB A:ASP96 4.3 45.9 1.0
N B:THR168 4.3 45.5 1.0
C B:SER169 4.3 43.9 1.0
CA B:PHE170 4.4 44.8 1.0
O B:HOH724 4.4 48.7 1.0
N B:SER169 4.5 45.1 1.0
CB B:ASP172 4.6 48.5 1.0
N A:LEU97 4.6 45.2 1.0
OD2 A:ASP96 4.6 51.2 1.0
N B:VAL171 4.6 48.3 1.0
O B:SER169 4.6 43.2 1.0
CG2 B:THR168 4.7 47.5 1.0
CA B:ASP172 4.7 49.5 1.0
CA B:VAL171 4.7 49.0 1.0
CA B:SER169 4.8 44.6 1.0
CB B:PHE170 4.9 43.9 1.0
N B:ALA173 4.9 49.9 1.0
C B:VAL171 4.9 49.3 1.0
CA A:LEU97 5.0 45.8 1.0
C B:ASP172 5.0 50.2 1.0

Calcium binding site 2 out of 2 in 6wxz

Go back to Calcium Binding Sites List in 6wxz
Calcium binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca202

b:38.6
occ:1.00
 O D:ASP96 2.3 40.8 1.0
OG E:SER174 2.3 42.9 1.0
O E:PHE170 2.3 41.4 1.0
OD1 E:ASP172 2.4 41.3 1.0
OD1 D:ASP96 2.5 47.2 1.0
O E:THR168 2.6 40.0 1.0
OG1 E:THR168 2.6 42.9 1.0
CB E:SER174 3.3 41.3 1.0
C D:ASP96 3.4 40.5 1.0
CG E:ASP172 3.4 42.4 1.0
C E:THR168 3.5 39.0 1.0
C E:PHE170 3.5 40.0 1.0
CG D:ASP96 3.6 46.3 1.0
CB E:THR168 3.9 40.3 1.0
OD2 E:ASP172 3.9 43.9 1.0
CA D:ASP96 4.0 40.6 1.0
N E:PHE170 4.0 39.0 1.0
N E:SER174 4.1 40.2 1.0
CA E:THR168 4.1 38.3 1.0
N E:ASP172 4.1 40.6 1.0
C E:SER169 4.2 39.4 1.0
N E:THR168 4.3 37.1 1.0
CB D:ASP96 4.3 41.9 1.0
CA E:SER174 4.3 40.4 1.0
CA E:PHE170 4.3 38.6 1.0
N E:SER169 4.5 38.6 1.0
O E:SER169 4.5 40.1 1.0
N D:LEU97 4.5 40.3 1.0
N E:VAL171 4.5 39.7 1.0
OD2 D:ASP96 4.6 48.2 1.0
O D:HOH302 4.6 37.4 1.0
CB E:ASP172 4.7 40.5 1.0
CA E:SER169 4.7 39.0 1.0
CA E:VAL171 4.7 40.4 1.0
CG2 E:THR168 4.8 40.0 1.0
CA D:LEU97 4.8 40.4 1.0
CA E:ASP172 4.8 40.5 1.0
CB E:PHE170 4.9 37.7 1.0
C E:VAL171 5.0 40.9 1.0
N E:ALA173 5.0 40.9 1.0

Reference:

S.A.Shaw, B.P.Vokits, A.K.Dilger, A.Viet, C.G.Clark, L.M.Abell, G.A.Locke, G.Duke, L.M.Kopcho, A.Dongre, J.Gao, A.Krishnakumar, S.Jusuf, J.Khan, S.A.Spronk, M.D.Basso, L.Zhao, G.H.Cantor, J.M.Onorato, R.R.Wexler, F.Duclos, E.K.Kick. Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines As Stable, Selective, and Reversible Inhibitors of Myeloperoxidase. Bioorg.Med.Chem. V. 28 15723 2020.
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
Page generated: Wed Jul 9 19:40:52 2025

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