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Iron in PDB 6wy0: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0 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) 47.69 / 2.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 145.348, 151.402, 229.728, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.6

Other elements in 6wy0:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms
Calcium (Ca) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine (pdb code 6wy0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6wy0

Go back to Iron Binding Sites List in 6wy0
Iron binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:56.7
occ:1.00
FE A:HEC201 0.0 56.7 1.0
NA A:HEC201 1.9 57.4 1.0
NB A:HEC201 1.9 58.4 1.0
ND A:HEC201 2.0 56.4 1.0
NC A:HEC201 2.0 56.0 1.0
NE2 B:HIS336 2.1 50.3 1.0
C1B A:HEC201 3.0 59.1 1.0
C1D A:HEC201 3.0 55.9 1.0
C4B A:HEC201 3.0 58.6 1.0
C4A A:HEC201 3.0 58.0 1.0
C4D A:HEC201 3.0 56.3 1.0
C1A A:HEC201 3.0 57.5 1.0
C1C A:HEC201 3.0 56.1 1.0
C4C A:HEC201 3.0 55.0 1.0
CD2 B:HIS336 3.1 49.7 1.0
CE1 B:HIS336 3.2 50.1 1.0
CHB A:HEC201 3.4 58.5 1.0
CHD A:HEC201 3.4 55.4 1.0
CHC A:HEC201 3.4 57.5 1.0
CHA A:HEC201 3.4 56.5 1.0
N2 B:UFA612 4.2 55.2 1.0
C2B A:HEC201 4.2 60.1 1.0
C3A A:HEC201 4.2 57.9 1.0
C2A A:HEC201 4.2 58.2 1.0
C3B A:HEC201 4.2 60.2 1.0
C3D A:HEC201 4.2 56.1 1.0
C2C A:HEC201 4.2 55.0 1.0
CG B:HIS336 4.3 48.2 1.0
C2D A:HEC201 4.3 56.1 1.0
C3C A:HEC201 4.3 54.1 1.0
ND1 B:HIS336 4.3 49.2 1.0
CD2 B:LEU417 4.5 46.1 1.0
N3 B:UFA612 4.7 55.2 1.0
CG B:ARG333 4.9 37.6 1.0

Iron binding site 2 out of 4 in 6wy0

Go back to Iron Binding Sites List in 6wy0
Iron binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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:45.6
occ:1.00
FE D:HEC201 0.0 45.6 1.0
NB D:HEC201 1.9 46.6 1.0
NA D:HEC201 1.9 44.8 1.0
ND D:HEC201 2.0 44.7 1.0
NC D:HEC201 2.0 46.0 1.0
NE2 E:HIS336 2.1 41.1 1.0
C1B D:HEC201 2.9 47.1 1.0
C4B D:HEC201 2.9 47.4 1.0
C1D D:HEC201 3.0 44.4 1.0
C4A D:HEC201 3.0 45.2 1.0
C4D D:HEC201 3.0 44.2 1.0
C4C D:HEC201 3.0 45.1 1.0
C1C D:HEC201 3.0 46.6 1.0
C1A D:HEC201 3.0 44.3 1.0
CD2 E:HIS336 3.1 40.8 1.0
O D:HOH302 3.1 28.1 1.0
CE1 E:HIS336 3.2 41.3 1.0
CHB D:HEC201 3.4 46.1 1.0
CHD D:HEC201 3.4 44.7 1.0
CHC D:HEC201 3.4 46.9 1.0
CHA D:HEC201 3.4 44.1 1.0
C2B D:HEC201 4.2 48.7 1.0
C3B D:HEC201 4.2 49.2 1.0
C3A D:HEC201 4.2 44.7 1.0
C2A D:HEC201 4.2 44.5 1.0
C3C D:HEC201 4.2 45.5 1.0
C2C D:HEC201 4.2 46.2 1.0
C3D D:HEC201 4.2 43.9 1.0
C2D D:HEC201 4.2 43.9 1.0
CG E:HIS336 4.3 40.4 1.0
ND1 E:HIS336 4.3 41.2 1.0
N2 E:UFA613 4.4 39.9 1.0
CD2 E:LEU417 4.7 36.3 1.0
NE2 D:GLN91 5.0 44.5 1.0

Iron binding site 3 out of 4 in 6wy0

Go back to Iron Binding Sites List in 6wy0
Iron binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 3 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe601

b:44.2
occ:1.00
FE G:HEC601 0.0 44.2 1.0
ND G:HEC601 1.9 43.5 1.0
NC G:HEC601 1.9 43.8 1.0
NB G:HEC601 1.9 44.8 1.0
NA G:HEC601 2.0 43.9 1.0
NE2 G:HIS336 2.1 43.7 1.0
C1D G:HEC601 2.9 43.3 1.0
C4B G:HEC601 3.0 45.1 1.0
C4D G:HEC601 3.0 43.2 1.0
C1B G:HEC601 3.0 45.1 1.0
C4C G:HEC601 3.0 43.3 1.0
C1C G:HEC601 3.0 44.0 1.0
C4A G:HEC601 3.0 43.9 1.0
C1A G:HEC601 3.1 43.4 1.0
CD2 G:HIS336 3.1 43.3 1.0
CE1 G:HIS336 3.1 44.4 1.0
CHD G:HEC601 3.3 43.2 1.0
CHC G:HEC601 3.4 44.4 1.0
CHB G:HEC601 3.4 44.4 1.0
CHA G:HEC601 3.5 43.0 1.0
N2 G:UFA613 4.1 44.7 1.0
C2D G:HEC601 4.2 43.3 1.0
C3D G:HEC601 4.2 42.8 1.0
C3C G:HEC601 4.2 43.6 1.0
C2B G:HEC601 4.2 46.3 1.0
C2C G:HEC601 4.2 43.8 1.0
C3B G:HEC601 4.2 46.8 1.0
CG G:HIS336 4.2 43.4 1.0
C3A G:HEC601 4.2 43.6 1.0
C2A G:HEC601 4.3 43.5 1.0
ND1 G:HIS336 4.3 44.6 1.0
N3 G:UFA613 4.6 44.5 1.0
CD2 G:LEU417 4.7 39.5 1.0
NE2 F:GLN91 4.9 37.4 1.0

Iron binding site 4 out of 4 in 6wy0

Go back to Iron Binding Sites List in 6wy0
Iron binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 4 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe601

b:48.3
occ:1.00
FE I:HEC601 0.0 48.3 1.0
NB I:HEC601 1.9 49.1 1.0
NA I:HEC601 1.9 48.2 1.0
ND I:HEC601 2.0 47.2 1.0
NC I:HEC601 2.0 47.6 1.0
NE2 I:HIS336 2.2 41.4 1.0
O I:HOH706 2.8 36.4 1.0
C1B I:HEC601 2.9 49.9 1.0
C4B I:HEC601 2.9 49.9 1.0
C1D I:HEC601 3.0 46.8 1.0
C4A I:HEC601 3.0 48.3 1.0
C4D I:HEC601 3.0 46.4 1.0
C4C I:HEC601 3.0 46.8 1.0
C1C I:HEC601 3.0 47.5 1.0
C1A I:HEC601 3.1 47.1 1.0
CD2 I:HIS336 3.1 40.7 1.0
CE1 I:HIS336 3.2 41.1 1.0
CHB I:HEC601 3.3 49.2 1.0
CHD I:HEC601 3.4 47.0 1.0
CHC I:HEC601 3.4 48.4 1.0
CHA I:HEC601 3.5 46.3 1.0
C2B I:HEC601 4.2 51.6 1.0
N2 I:UFA612 4.2 51.2 1.0
C3B I:HEC601 4.2 51.8 1.0
C3A I:HEC601 4.2 47.2 1.0
C2A I:HEC601 4.2 46.8 1.0
C3C I:HEC601 4.2 46.2 1.0
C2C I:HEC601 4.2 46.5 1.0
C3D I:HEC601 4.2 45.8 1.0
C2D I:HEC601 4.2 46.4 1.0
CG I:HIS336 4.3 39.8 1.0
ND1 I:HIS336 4.3 40.4 1.0
CD2 I:LEU417 4.7 38.8 1.0
N3 I:UFA612 4.7 51.6 1.0
NE2 H:GLN91 4.8 43.8 1.0
CG I:ARG333 4.9 38.5 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 14:27:33 2024

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