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Iron in PDB 7lan: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lan 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) 47.45 / 2.28
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 144.211, 150.388, 231.006, 90, 90, 90
R / Rfree (%) 20 / 23.9

Other elements in 7lan:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

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

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lan). 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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lan:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7lan

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Iron binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:33.9
occ:1.00
 FE B:HEM601 0.0 33.9 1.0
NC B:HEM601 1.9 33.7 1.0
NA B:HEM601 2.0 34.2 1.0
ND B:HEM601 2.0 33.9 1.0
NB B:HEM601 2.0 33.7 1.0
NE2 B:HIS336 2.1 34.2 1.0
O B:HOH737 2.8 28.9 1.0
C4C B:HEM601 2.9 33.9 1.0
C1C B:HEM601 3.0 33.6 1.0
C1D B:HEM601 3.0 34.2 1.0
C1A B:HEM601 3.0 34.3 1.0
C4B B:HEM601 3.0 33.9 1.0
C4D B:HEM601 3.0 34.2 1.0
C4A B:HEM601 3.1 34.2 1.0
C1B B:HEM601 3.1 34.1 1.0
CD2 B:HIS336 3.1 34.0 1.0
CE1 B:HIS336 3.2 33.7 1.0
CHD B:HEM601 3.4 34.6 1.0
CHC B:HEM601 3.4 34.3 1.0
CHA B:HEM601 3.4 34.7 1.0
CHB B:HEM601 3.5 34.5 1.0
H5 B:XS1605 3.7 45.0 0.0
C3C B:HEM601 4.2 34.2 1.0
C2C B:HEM601 4.2 34.2 1.0
C2A B:HEM601 4.2 34.7 1.0
C3A B:HEM601 4.2 34.7 1.0
CG B:HIS336 4.2 33.1 1.0
C2D B:HEM601 4.3 34.6 1.0
ND1 B:HIS336 4.3 34.0 1.0
C3D B:HEM601 4.3 34.7 1.0
C3B B:HEM601 4.3 34.5 1.0
C2B B:HEM601 4.3 34.2 1.0
N3 B:XS1605 4.4 45.0 1.0
CD2 B:LEU417 4.6 33.1 1.0
NE2 A:GLN91 4.8 36.2 1.0
CG B:ARG333 4.9 30.5 1.0
N4 B:XS1605 5.0 42.1 1.0

Iron binding site 2 out of 4 in 7lan

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Iron binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe601

b:30.6
occ:1.00
 FE E:HEM601 0.0 30.6 1.0
NA E:HEM601 1.9 30.9 1.0
NC E:HEM601 2.0 30.5 1.0
NB E:HEM601 2.0 30.4 1.0
ND E:HEM601 2.0 30.7 1.0
NE2 E:HIS336 2.1 26.5 1.0
O E:HOH765 2.8 37.5 1.0
C4C E:HEM601 3.0 30.7 1.0
C1C E:HEM601 3.0 30.4 1.0
C1D E:HEM601 3.0 31.0 1.0
C1A E:HEM601 3.0 31.0 1.0
C4B E:HEM601 3.0 30.7 1.0
C4D E:HEM601 3.0 31.0 1.0
C4A E:HEM601 3.0 30.9 1.0
C1B E:HEM601 3.0 30.9 1.0
CD2 E:HIS336 3.1 27.3 1.0
CE1 E:HIS336 3.2 26.7 1.0
CHD E:HEM601 3.4 31.4 1.0
CHC E:HEM601 3.4 31.2 1.0
CHA E:HEM601 3.4 31.4 1.0
CHB E:HEM601 3.4 31.3 1.0
H5 E:XS1604 3.7 32.6 0.0
C3C E:HEM601 4.2 31.1 1.0
C2C E:HEM601 4.2 31.0 1.0
C3A E:HEM601 4.2 31.4 1.0
C2A E:HEM601 4.2 31.5 1.0
CG E:HIS336 4.2 27.2 1.0
C2D E:HEM601 4.2 31.4 1.0
C3D E:HEM601 4.3 31.5 1.0
ND1 E:HIS336 4.3 27.9 1.0
C2B E:HEM601 4.3 31.0 1.0
C3B E:HEM601 4.3 31.2 1.0
N3 E:XS1604 4.4 32.7 1.0
CD2 E:LEU417 4.6 32.2 1.0
NE2 D:GLN91 4.8 24.6 1.0
CG E:ARG333 4.9 28.8 1.0
N4 E:XS1604 5.0 33.6 1.0

Iron binding site 3 out of 4 in 7lan

Go back to Iron Binding Sites List in 7lan
Iron binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Fe601

b:33.2
occ:1.00
 FE G:HEM601 0.0 33.2 1.0
NA G:HEM601 1.9 33.5 1.0
NC G:HEM601 2.0 33.1 1.0
ND G:HEM601 2.0 33.4 1.0
NB G:HEM601 2.0 33.0 1.0
NE2 G:HIS336 2.1 30.5 1.0
O G:HOH718 2.5 29.0 1.0
C1D G:HEM601 3.0 33.7 1.0
C4C G:HEM601 3.0 33.4 1.0
C1C G:HEM601 3.0 33.1 1.0
C1A G:HEM601 3.0 33.6 1.0
C4D G:HEM601 3.0 33.8 1.0
C4A G:HEM601 3.0 33.5 1.0
C4B G:HEM601 3.0 33.4 1.0
C1B G:HEM601 3.1 33.4 1.0
CD2 G:HIS336 3.1 31.8 1.0
CE1 G:HIS336 3.1 30.9 1.0
CHD G:HEM601 3.4 34.1 1.0
CHA G:HEM601 3.4 34.1 1.0
CHC G:HEM601 3.4 33.8 1.0
CHB G:HEM601 3.5 33.9 1.0
H5 G:XS1605 3.7 35.3 0.0
C3C G:HEM601 4.2 33.8 1.0
C2A G:HEM601 4.2 34.0 1.0
C3A G:HEM601 4.2 34.0 1.0
C2C G:HEM601 4.2 33.7 1.0
CG G:HIS336 4.2 31.8 1.0
C2D G:HEM601 4.2 34.2 1.0
ND1 G:HIS336 4.3 32.3 1.0
C3D G:HEM601 4.3 34.2 1.0
C2B G:HEM601 4.3 33.6 1.0
C3B G:HEM601 4.3 33.8 1.0
N3 G:XS1605 4.4 35.3 1.0
CD2 G:LEU417 4.6 32.9 1.0
NE2 F:GLN91 4.9 33.3 1.0
CG G:ARG333 4.9 37.9 1.0
N4 G:XS1605 5.0 37.4 1.0

Iron binding site 4 out of 4 in 7lan

Go back to Iron Binding Sites List in 7lan
Iron binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-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-30 Aka 7-[(3~{S},4~{R},6~{R})-4-Benzyl-2-Oxa-7,13,14- Triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]Docosa-1(19),11(21),12, 16(20),17-Pentaen-10-Yl]-3~{H}-Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe601

b:35.6
occ:1.00
 FE I:HEM601 0.0 35.6 1.0
NC I:HEM601 1.9 35.6 1.0
NA I:HEM601 1.9 35.9 1.0
NB I:HEM601 2.0 35.5 1.0
ND I:HEM601 2.0 35.7 1.0
NE2 I:HIS336 2.1 37.1 1.0
O I:HOH724 2.9 37.4 1.0
C4C I:HEM601 2.9 35.9 1.0
C1C I:HEM601 3.0 35.6 1.0
C4B I:HEM601 3.0 35.8 1.0
C1D I:HEM601 3.0 36.1 1.0
C1A I:HEM601 3.0 36.0 1.0
CD2 I:HIS336 3.0 36.5 1.0
C4A I:HEM601 3.0 35.9 1.0
C4D I:HEM601 3.1 36.0 1.0
C1B I:HEM601 3.1 35.9 1.0
CE1 I:HIS336 3.1 36.7 1.0
CHC I:HEM601 3.4 36.3 1.0
CHD I:HEM601 3.4 36.6 1.0
CHA I:HEM601 3.4 36.4 1.0
CHB I:HEM601 3.5 36.3 1.0
H5 I:XS1605 3.7 44.1 0.0
C3C I:HEM601 4.2 36.2 1.0
C2C I:HEM601 4.2 36.2 1.0
CG I:HIS336 4.2 34.8 1.0
C2A I:HEM601 4.2 36.4 1.0
C3A I:HEM601 4.2 36.4 1.0
ND1 I:HIS336 4.2 36.4 1.0
C2D I:HEM601 4.3 36.5 1.0
C3B I:HEM601 4.3 36.3 1.0
C3D I:HEM601 4.3 36.4 1.0
C2B I:HEM601 4.3 36.0 1.0
N3 I:XS1605 4.4 44.2 1.0
CD2 I:LEU417 4.6 39.9 1.0
NE2 H:GLN91 4.8 30.8 1.0
N4 I:XS1605 4.9 46.6 1.0
CG I:ARG333 5.0 36.7 1.0

Reference:

C.H.Hu, M.W.Neissel Valente, O.Scott Halpern, S.Jusuf, J.A.Khan, G.A.Locke, G.J.Duke, X.Liu, F.J.Duclos, R.R.Wexler, E.K.Kick, J.M.Smallheer. Small Molecule and Macrocyclic Pyrazole Derived Inhibitors of Myeloperoxidase (Mpo). Bioorg.Med.Chem.Lett. 28010 2021.
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010
Page generated: Thu Aug 8 06:57:16 2024

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