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Calcium in PDB 6wy5: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy5 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) 49.21 / 2.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.902, 107.902, 240.141, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 24.5

Other elements in 6wy5:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 6wy5). 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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 6wy5

Go back to Calcium Binding Sites List in 6wy5
Calcium binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca609

b:94.6
occ:1.00
 OD1 B:ASP172 2.2 97.5 1.0
O A:ASP96 2.3 88.2 1.0
OG1 B:THR168 2.3 86.6 1.0
OG B:SER174 2.4 0.8 1.0
OD1 A:ASP96 2.4 99.8 1.0
O B:THR168 2.6 85.5 1.0
O B:PHE170 2.7 89.3 1.0
CB B:SER174 2.8 0.2 1.0
CG B:ASP172 3.3 97.7 1.0
C A:ASP96 3.4 89.1 1.0
C B:THR168 3.5 84.7 1.0
CG A:ASP96 3.6 97.1 1.0
CB B:THR168 3.6 85.2 1.0
OD2 B:ASP172 3.8 98.8 1.0
N B:SER174 3.8 99.2 1.0
C B:PHE170 3.8 88.9 1.0
CA B:SER174 3.9 99.3 1.0
CA A:ASP96 4.0 90.3 1.0
CA B:THR168 4.0 84.1 1.0
N B:ASP172 4.2 92.9 1.0
N B:THR168 4.2 83.4 1.0
CB A:ASP96 4.3 91.5 1.0
N B:PHE170 4.3 86.7 1.0
C B:SER169 4.4 86.2 1.0
CA B:PHE170 4.5 87.4 1.0
OD2 A:ASP96 4.5 98.2 1.0
N A:LEU97 4.5 88.6 1.0
CB B:ASP172 4.6 95.1 1.0
N B:SER169 4.6 84.2 1.0
CG2 B:THR168 4.7 85.2 1.0
O B:SER169 4.7 86.4 1.0
CA B:ASP172 4.8 94.3 1.0
CB B:PHE170 4.8 87.0 1.0
C B:SER174 4.8 99.1 1.0
N B:VAL171 4.8 89.6 1.0
CA A:LEU97 4.9 88.3 1.0
N B:ALA173 4.9 97.5 1.0
C B:ASP172 4.9 96.5 1.0
CA B:SER169 5.0 84.6 1.0
OG B:SER179 5.0 98.2 1.0
CA B:VAL171 5.0 90.8 1.0

Calcium binding site 2 out of 2 in 6wy5

Go back to Calcium Binding Sites List in 6wy5
Calcium binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca610

b:62.7
occ:1.00
 O D:ASP96 2.2 69.5 1.0
O E:PHE170 2.3 64.5 1.0
O E:THR168 2.4 62.6 1.0
OD1 E:ASP172 2.4 67.6 1.0
OD1 D:ASP96 2.4 73.5 1.0
OG1 E:THR168 2.6 65.1 1.0
OG E:SER174 2.9 76.5 1.0
C D:ASP96 3.3 68.9 1.0
C E:THR168 3.4 62.7 1.0
C E:PHE170 3.4 63.5 1.0
CB E:SER174 3.5 73.3 1.0
CG E:ASP172 3.5 68.3 1.0
CG D:ASP96 3.6 74.1 1.0
CB E:THR168 3.8 63.9 1.0
N E:PHE170 3.9 61.2 1.0
CA D:ASP96 4.0 69.6 1.0
OD2 E:ASP172 4.0 70.6 1.0
C E:SER169 4.0 62.2 1.0
CA E:THR168 4.0 62.7 1.0
N E:ASP172 4.1 65.1 1.0
CA E:PHE170 4.1 61.1 1.0
N E:SER174 4.2 70.1 1.0
O E:SER169 4.2 62.7 1.0
CB D:ASP96 4.3 70.5 1.0
N E:THR168 4.3 62.7 1.0
N D:LEU97 4.3 67.5 1.0
N E:SER169 4.3 62.5 1.0
CA E:SER174 4.4 71.9 1.0
N E:VAL171 4.5 64.2 1.0
OD2 D:ASP96 4.5 76.9 1.0
CA D:LEU97 4.6 67.3 1.0
CA E:SER169 4.6 62.7 1.0
CA E:VAL171 4.7 64.9 1.0
CB E:PHE170 4.7 59.1 1.0
CB E:ASP172 4.7 66.2 1.0
CA E:ASP172 4.9 65.6 1.0
CG2 E:THR168 4.9 64.2 1.0
C E:VAL171 4.9 65.1 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: Tue Jul 16 17:34:47 2024

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