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Iron in PDB 7lal: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lal 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) 38.93 / 2.75
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.724, 107.724, 239.735, 90, 90, 90
R / Rfree (%) 22.7 / 27

Other elements in 7lal:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lal). 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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lal:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7lal

Go back to Iron Binding Sites List in 7lal
Iron binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:89.5
occ:1.00
 FE B:HEM601 0.0 89.5 1.0
NC B:HEM601 2.0 91.2 1.0
ND B:HEM601 2.0 87.4 1.0
NA B:HEM601 2.0 88.2 1.0
NB B:HEM601 2.0 91.5 1.0
NE2 B:HIS336 2.2 87.7 1.0
C4D B:HEM601 2.9 86.1 1.0
C1C B:HEM601 3.0 93.2 1.0
C4B B:HEM601 3.0 93.8 1.0
C1D B:HEM601 3.0 87.7 1.0
C1B B:HEM601 3.0 91.9 1.0
C4C B:HEM601 3.0 90.8 1.0
C1A B:HEM601 3.0 86.5 1.0
C4A B:HEM601 3.1 88.7 1.0
CD2 B:HIS336 3.2 90.1 1.0
CE1 B:HIS336 3.2 86.4 1.0
CHA B:HEM601 3.4 85.9 1.0
CHC B:HEM601 3.4 95.1 1.0
CHD B:HEM601 3.4 89.6 1.0
CHB B:HEM601 3.4 90.7 1.0
C3D B:HEM601 4.2 85.4 1.0
C2D B:HEM601 4.2 86.3 1.0
C2C B:HEM601 4.2 94.7 1.0
C2B B:HEM601 4.2 94.0 1.0
C3C B:HEM601 4.2 93.0 1.0
C3B B:HEM601 4.3 95.6 1.0
C3A B:HEM601 4.3 87.8 1.0
C2A B:HEM601 4.3 86.3 1.0
CG B:HIS336 4.3 88.9 1.0
ND1 B:HIS336 4.4 88.3 1.0
CD2 B:LEU417 4.8 81.9 1.0
NE2 A:GLN91 4.8 92.1 1.0
CG A:GLN91 4.9 87.8 1.0

Iron binding site 2 out of 2 in 7lal

Go back to Iron Binding Sites List in 7lal
Iron binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe603

b:57.8
occ:1.00
 FE E:HEM603 0.0 57.8 1.0
NE2 E:HIS336 1.9 62.7 1.0
NC E:HEM603 2.0 57.3 1.0
ND E:HEM603 2.0 56.7 1.0
NA E:HEM603 2.0 58.2 1.0
NB E:HEM603 2.0 58.6 1.0
CD2 E:HIS336 2.9 64.5 1.0
CE1 E:HIS336 2.9 62.5 1.0
C4D E:HEM603 3.0 56.9 1.0
C1C E:HEM603 3.0 57.7 1.0
C1D E:HEM603 3.0 56.5 1.0
C4C E:HEM603 3.0 56.9 1.0
C1A E:HEM603 3.0 58.0 1.0
C4B E:HEM603 3.0 59.0 1.0
C4A E:HEM603 3.1 59.0 1.0
C1B E:HEM603 3.1 59.6 1.0
CHA E:HEM603 3.4 57.7 1.0
CHC E:HEM603 3.4 59.2 1.0
CHD E:HEM603 3.4 57.0 1.0
CHB E:HEM603 3.5 60.0 1.0
CG E:HIS336 4.0 64.4 1.0
ND1 E:HIS336 4.1 64.3 1.0
N4 E:XSG608 4.1 58.1 1.0
C2C E:HEM603 4.2 58.0 1.0
C3C E:HEM603 4.2 57.4 1.0
C3D E:HEM603 4.2 56.7 1.0
C2D E:HEM603 4.2 56.3 1.0
C2A E:HEM603 4.3 59.1 1.0
C3A E:HEM603 4.3 59.9 1.0
C2B E:HEM603 4.3 60.6 1.0
C3B E:HEM603 4.3 60.5 1.0
N3 E:XSG608 4.5 57.6 1.0
CD2 E:LEU417 4.6 55.0 1.0
NE2 D:GLN91 4.9 51.7 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 06:57:15 2024

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