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Iron in PDB 6wy7: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy7 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) 46.96 / 2.09
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 104.998, 104.998, 223.998, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 18.5

Other elements in 6wy7:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 6wy7). 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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6wy7

Go back to Iron Binding Sites List in 6wy7
Iron binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:18.6
occ:1.00
 FE B:HEC601 0.0 18.6 1.0
NC B:HEC601 2.0 18.9 1.0
NB B:HEC601 2.0 19.4 1.0
ND B:HEC601 2.0 17.6 1.0
NA B:HEC601 2.0 17.9 1.0
NE2 B:HIS336 2.1 18.0 1.0
O A:HOH329 2.9 24.7 1.0
C4C B:HEC601 3.0 18.5 1.0
C4B B:HEC601 3.0 19.8 1.0
C1C B:HEC601 3.0 19.0 1.0
C1B B:HEC601 3.0 20.1 1.0
C1D B:HEC601 3.0 17.8 1.0
C4A B:HEC601 3.0 17.9 1.0
C4D B:HEC601 3.0 17.2 1.0
CD2 B:HIS336 3.1 16.8 1.0
C1A B:HEC601 3.1 17.1 1.0
CE1 B:HIS336 3.1 18.6 1.0
CHC B:HEC601 3.4 19.0 1.0
CHD B:HEC601 3.4 18.3 1.0
CHB B:HEC601 3.4 18.9 1.0
CHA B:HEC601 3.5 17.0 1.0
CG B:HIS336 4.2 16.1 1.0
C2C B:HEC601 4.2 18.7 1.0
ND1 B:HIS336 4.2 18.4 1.0
C3C B:HEC601 4.2 18.0 1.0
C3A B:HEC601 4.2 17.3 1.0
C2A B:HEC601 4.3 17.2 1.0
C3D B:HEC601 4.3 17.6 1.0
C2B B:HEC601 4.3 21.7 1.0
C3B B:HEC601 4.3 21.8 1.0
C2D B:HEC601 4.3 17.6 1.0
N2 B:UFD612 4.3 22.1 1.0
CD2 B:LEU417 4.6 15.1 1.0
N3 B:UFD612 4.9 22.1 1.0
NE2 A:GLN91 4.9 15.1 1.0

Iron binding site 2 out of 2 in 6wy7

Go back to Iron Binding Sites List in 6wy7
Iron binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[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-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe201

b:19.1
occ:1.00
 FE D:HEC201 0.0 19.1 1.0
NC D:HEC201 2.0 19.0 1.0
ND D:HEC201 2.0 18.4 1.0
NA D:HEC201 2.0 18.3 1.0
NB D:HEC201 2.0 19.5 1.0
NE2 E:HIS336 2.0 17.2 1.0
O E:HOH796 2.8 26.7 1.0
C4C D:HEC201 3.0 18.5 1.0
C1B D:HEC201 3.0 20.2 1.0
C1D D:HEC201 3.0 18.3 1.0
C4A D:HEC201 3.0 18.6 1.0
C4B D:HEC201 3.0 20.3 1.0
C1C D:HEC201 3.0 19.3 1.0
C4D D:HEC201 3.0 17.8 1.0
CE1 E:HIS336 3.0 16.9 1.0
CD2 E:HIS336 3.1 16.7 1.0
C1A D:HEC201 3.1 17.8 1.0
CHD D:HEC201 3.4 18.3 1.0
CHB D:HEC201 3.4 19.1 1.0
CHC D:HEC201 3.4 19.7 1.0
CHA D:HEC201 3.5 17.5 1.0
CG E:HIS336 4.2 15.7 1.0
ND1 E:HIS336 4.2 16.4 1.0
C2C D:HEC201 4.2 18.8 1.0
C3C D:HEC201 4.2 18.6 1.0
C3A D:HEC201 4.2 18.3 1.0
N2 E:UFD610 4.2 23.1 1.0
C2A D:HEC201 4.3 17.8 1.0
C2B D:HEC201 4.3 22.4 1.0
C3D D:HEC201 4.3 18.3 1.0
C2D D:HEC201 4.3 17.8 1.0
C3B D:HEC201 4.3 22.6 1.0
CD2 E:LEU417 4.6 16.3 1.0
N3 E:UFD610 4.8 22.9 1.0
NE2 D:GLN91 4.9 24.3 1.0
CG E:ARG333 5.0 17.7 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 7 14:28:19 2024

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