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:
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.
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ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
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