Atomistry » Iron » PDB 7kvp-7lvz » 7lag
Atomistry »
  Iron »
    PDB 7kvp-7lvz »
      7lag »

Iron in PDB 7lag: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag 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) 47.20 / 2.81
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 143.459, 149.886, 228.642, 90, 90, 90
R / Rfree (%) 19.3 / 23.5

Other elements in 7lag:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

Chlorine (Cl) 4 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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lag). 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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7lag

Go back to Iron Binding Sites List in 7lag
Iron binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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:32.4
occ:1.00
FE B:HEM601 0.0 32.4 1.0
NB B:HEM601 2.0 32.6 1.0
NA B:HEM601 2.0 32.7 1.0
ND B:HEM601 2.0 32.1 1.0
NC B:HEM601 2.0 32.3 1.0
NE2 B:HIS336 2.1 31.7 1.0
C1B B:HEM601 2.9 33.3 1.0
C1D B:HEM601 3.0 32.4 1.0
C4D B:HEM601 3.0 32.4 1.0
C4B B:HEM601 3.0 33.1 1.0
C4A B:HEM601 3.0 33.0 1.0
C1C B:HEM601 3.0 32.4 1.0
C4C B:HEM601 3.0 32.3 1.0
C1A B:HEM601 3.0 32.8 1.0
CD2 B:HIS336 3.1 32.3 1.0
CE1 B:HIS336 3.1 31.6 1.0
CHB B:HEM601 3.4 33.7 1.0
CHC B:HEM601 3.4 33.4 1.0
CHD B:HEM601 3.4 32.8 1.0
CHA B:HEM601 3.4 32.9 1.0
N5 B:XSD613 4.0 47.1 1.0
C2B B:HEM601 4.2 33.8 1.0
C2D B:HEM601 4.2 32.6 1.0
C3B B:HEM601 4.2 33.9 1.0
C3D B:HEM601 4.2 32.7 1.0
C2C B:HEM601 4.2 33.0 1.0
C3C B:HEM601 4.2 32.8 1.0
CG B:HIS336 4.2 31.7 1.0
C3A B:HEM601 4.3 33.7 1.0
ND1 B:HIS336 4.3 32.6 1.0
C2A B:HEM601 4.3 33.5 1.0
N6 B:XSD613 4.4 44.2 1.0
CD2 B:LEU417 4.6 31.6 1.0
C3 B:XSD613 4.8 46.8 1.0
NE2 A:GLN91 4.9 41.4 1.0
CG B:ARG333 4.9 23.4 1.0
CD1 B:LEU417 5.0 33.9 1.0

Iron binding site 2 out of 4 in 7lag

Go back to Iron Binding Sites List in 7lag
Iron binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe605

b:31.1
occ:1.00
FE E:HEM605 0.0 31.1 1.0
ND E:HEM605 2.0 31.0 1.0
NB E:HEM605 2.0 31.2 1.0
NC E:HEM605 2.0 31.0 1.0
NA E:HEM605 2.0 31.5 1.0
NE2 E:HIS336 2.1 29.7 1.0
C1B E:HEM605 3.0 31.8 1.0
C1D E:HEM605 3.0 31.3 1.0
C4B E:HEM605 3.0 31.5 1.0
C4D E:HEM605 3.0 31.3 1.0
C1C E:HEM605 3.0 31.1 1.0
C4C E:HEM605 3.0 31.2 1.0
C4A E:HEM605 3.0 31.7 1.0
C1A E:HEM605 3.1 31.6 1.0
CD2 E:HIS336 3.1 30.6 1.0
CE1 E:HIS336 3.1 29.8 1.0
CHC E:HEM605 3.4 32.0 1.0
CHB E:HEM605 3.4 32.2 1.0
CHD E:HEM605 3.4 31.8 1.0
CHA E:HEM605 3.4 31.9 1.0
N5 E:XSD611 4.0 51.7 1.0
C2B E:HEM605 4.2 32.1 1.0
C3C E:HEM605 4.2 31.6 1.0
C2C E:HEM605 4.2 31.8 1.0
C3B E:HEM605 4.2 32.3 1.0
C2D E:HEM605 4.2 31.6 1.0
C3D E:HEM605 4.2 31.7 1.0
CG E:HIS336 4.2 30.0 1.0
C3A E:HEM605 4.2 32.4 1.0
C2A E:HEM605 4.3 32.2 1.0
ND1 E:HIS336 4.3 30.5 1.0
N6 E:XSD611 4.5 50.4 1.0
CD2 E:LEU417 4.7 34.0 1.0
C3 E:XSD611 4.9 48.1 1.0
CG E:ARG333 4.9 34.8 1.0
NE2 D:GLN91 4.9 26.1 1.0

Iron binding site 3 out of 4 in 7lag

Go back to Iron Binding Sites List in 7lag
Iron binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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:32.4
occ:1.00
FE G:HEM601 0.0 32.4 1.0
NB G:HEM601 1.9 32.5 1.0
NC G:HEM601 1.9 32.2 1.0
ND G:HEM601 2.0 32.1 1.0
NA G:HEM601 2.0 32.8 1.0
NE2 G:HIS336 2.1 32.5 1.0
C1B G:HEM601 2.9 33.1 1.0
C4B G:HEM601 2.9 32.9 1.0
C1D G:HEM601 3.0 32.2 1.0
C1C G:HEM601 3.0 32.3 1.0
C4D G:HEM601 3.0 32.5 1.0
C4C G:HEM601 3.0 32.2 1.0
C4A G:HEM601 3.0 33.0 1.0
C1A G:HEM601 3.1 32.9 1.0
CD2 G:HIS336 3.1 33.1 1.0
CE1 G:HIS336 3.2 32.3 1.0
CHC G:HEM601 3.4 33.2 1.0
CHB G:HEM601 3.4 33.6 1.0
CHD G:HEM601 3.4 32.6 1.0
CHA G:HEM601 3.4 33.1 1.0
N5 G:XSD613 4.0 59.5 1.0
C2B G:HEM601 4.2 33.5 1.0
C2C G:HEM601 4.2 32.8 1.0
C3B G:HEM601 4.2 33.6 1.0
C3C G:HEM601 4.2 32.6 1.0
C2D G:HEM601 4.2 32.5 1.0
C3D G:HEM601 4.2 32.8 1.0
C2A G:HEM601 4.2 33.6 1.0
C3A G:HEM601 4.3 33.7 1.0
CG G:HIS336 4.3 32.0 1.0
ND1 G:HIS336 4.3 33.3 1.0
N6 G:XSD613 4.4 59.0 1.0
CD2 G:LEU417 4.7 28.4 1.0
NE2 F:GLN91 4.7 34.5 1.0
C3 G:XSD613 4.9 56.2 1.0

Iron binding site 4 out of 4 in 7lag

Go back to Iron Binding Sites List in 7lag
Iron binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Fe605

b:34.1
occ:1.00
FE I:HEM605 0.0 34.1 1.0
NB I:HEM605 1.9 34.4 1.0
NC I:HEM605 2.0 34.0 1.0
ND I:HEM605 2.0 33.7 1.0
NA I:HEM605 2.0 34.4 1.0
NE2 I:HIS336 2.0 29.1 1.0
C1B I:HEM605 3.0 35.1 1.0
C1D I:HEM605 3.0 33.9 1.0
C4C I:HEM605 3.0 33.9 1.0
C4B I:HEM605 3.0 34.9 1.0
C4D I:HEM605 3.0 34.0 1.0
C1C I:HEM605 3.0 34.2 1.0
CD2 I:HIS336 3.0 29.6 1.0
CE1 I:HIS336 3.0 28.7 1.0
C4A I:HEM605 3.0 34.7 1.0
C1A I:HEM605 3.1 34.4 1.0
CHB I:HEM605 3.4 35.5 1.0
CHC I:HEM605 3.4 35.3 1.0
CHD I:HEM605 3.4 34.4 1.0
CHA I:HEM605 3.5 34.6 1.0
N5 I:XSD611 4.0 46.4 1.0
CG I:HIS336 4.1 28.1 1.0
ND1 I:HIS336 4.2 29.1 1.0
C3C I:HEM605 4.2 34.5 1.0
C2B I:HEM605 4.2 35.6 1.0
C2C I:HEM605 4.2 34.7 1.0
C2D I:HEM605 4.2 34.0 1.0
C3B I:HEM605 4.2 35.8 1.0
C3D I:HEM605 4.2 34.2 1.0
C3A I:HEM605 4.3 35.3 1.0
C2A I:HEM605 4.3 35.1 1.0
N6 I:XSD611 4.4 48.1 1.0
CD2 I:LEU417 4.6 36.5 1.0
C3 I:XSD611 4.9 42.1 1.0
NE2 H:GLN91 4.9 45.1 1.0
CG I:ARG333 5.0 24.6 1.0
CD1 I:LEU417 5.0 32.1 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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy