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Iron 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:

Chlorine (Cl) 3 atoms
Calcium (Ca) 2 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6wy5

Go back to Iron Binding Sites List in 6wy5
Iron 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 Iron with other atoms in the Fe 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
A:Fe201

b:0.2
occ:1.00
 FE A:HEC201 0.0 0.2 1.0
NC A:HEC201 1.9 0.6 1.0
ND A:HEC201 1.9 0.1 1.0
NA A:HEC201 1.9 0.2 1.0
NB A:HEC201 1.9 0.1 1.0
NE2 B:HIS336 2.3 0.7 1.0
C1D A:HEC201 2.9 0.5 1.0
C1B A:HEC201 2.9 0.4 1.0
C4D A:HEC201 3.0 0.6 1.0
C4B A:HEC201 3.0 0.5 1.0
C4C A:HEC201 3.0 0.1 1.0
C4A A:HEC201 3.0 0.5 1.0
C1A A:HEC201 3.0 0.9 1.0
C1C A:HEC201 3.0 0.2 1.0
CD2 B:HIS336 3.2 1.0 1.0
CHB A:HEC201 3.3 0.1 1.0
CHD A:HEC201 3.4 0.3 1.0
CE1 B:HIS336 3.4 0.2 1.0
CHA A:HEC201 3.4 0.2 1.0
CHC A:HEC201 3.4 0.4 1.0
C2B A:HEC201 4.2 0.1 1.0
C2D A:HEC201 4.2 0.3 1.0
C2C A:HEC201 4.2 1.0 1.0
C3A A:HEC201 4.2 1.0 1.0
C3D A:HEC201 4.2 0.5 1.0
C2A A:HEC201 4.2 0.9 1.0
C3B A:HEC201 4.2 0.9 1.0
C3C A:HEC201 4.2 0.7 1.0
N3 B:UF7611 4.3 0.9 1.0
CG B:HIS336 4.4 0.5 1.0
ND1 B:HIS336 4.5 0.2 1.0
CD2 B:LEU417 4.5 96.2 1.0
NE2 A:GLN91 4.8 0.7 1.0
N4 B:UF7611 5.0 0.9 1.0

Iron binding site 2 out of 2 in 6wy5

Go back to Iron Binding Sites List in 6wy5
Iron 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 Iron with other atoms in the Fe 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
D:Fe201

b:74.7
occ:1.00
 FE D:HEC201 0.0 74.7 1.0
NA D:HEC201 1.9 73.9 1.0
ND D:HEC201 1.9 73.2 1.0
NB D:HEC201 2.0 76.0 1.0
NC D:HEC201 2.0 73.7 1.0
NE2 E:HIS336 2.1 74.4 1.0
C1D D:HEC201 2.9 72.6 1.0
C1B D:HEC201 3.0 76.8 1.0
C4A D:HEC201 3.0 74.2 1.0
C4D D:HEC201 3.0 72.3 1.0
C1A D:HEC201 3.0 73.2 1.0
C4B D:HEC201 3.0 76.7 1.0
C4C D:HEC201 3.0 72.5 1.0
C1C D:HEC201 3.0 73.9 1.0
CE1 E:HIS336 3.1 74.4 1.0
CD2 E:HIS336 3.1 73.6 1.0
CHB D:HEC201 3.3 75.3 1.0
CHA D:HEC201 3.4 72.6 1.0
CHD D:HEC201 3.4 72.6 1.0
CHC D:HEC201 3.5 75.1 1.0
N3 E:UF7611 3.8 77.2 1.0
N4 E:UF7611 4.1 77.5 1.0
C3A D:HEC201 4.2 73.2 1.0
C2A D:HEC201 4.2 73.5 1.0
C2B D:HEC201 4.2 79.3 1.0
C2D D:HEC201 4.2 71.8 1.0
C3D D:HEC201 4.2 71.7 1.0
ND1 E:HIS336 4.2 73.9 1.0
C2C D:HEC201 4.2 72.5 1.0
C3B D:HEC201 4.2 79.7 1.0
CG E:HIS336 4.3 73.1 1.0
C3C D:HEC201 4.3 71.8 1.0
CD2 E:LEU417 4.4 85.5 1.0
C3 E:UF7611 4.8 77.0 1.0
CD1 E:LEU417 5.0 85.1 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: Wed Aug 6 15:34:59 2025

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