Atomistry » Calcium » PDB 6wm1-6x68 » 6wy5
Atomistry »
  Calcium »
    PDB 6wm1-6x68 »
      6wy5 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy