Calcium 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:

Chlorine (Cl) 1 atom
Iron (Fe) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7lal

Go back to Calcium Binding Sites List in 7lal
Calcium 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 Calcium with other atoms in the Ca 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:Ca604

b:94.8
occ:1.00
 OD1 B:ASP172 2.1 85.5 1.0
OG1 B:THR168 2.4 86.7 1.0
O A:ASP96 2.4 79.7 1.0
OG B:SER174 2.5 89.8 1.0
O B:THR168 2.5 77.8 1.0
OD1 A:ASP96 2.6 95.9 1.0
O B:PHE170 2.6 83.1 1.0
CG B:ASP172 3.2 88.1 1.0
CB B:SER174 3.3 86.5 1.0
C B:THR168 3.4 74.6 1.0
C A:ASP96 3.5 82.4 1.0
OD2 B:ASP172 3.6 89.2 1.0
CB B:THR168 3.6 78.5 1.0
C B:PHE170 3.7 81.8 1.0
CG A:ASP96 3.7 96.0 1.0
CA B:THR168 3.9 71.3 1.0
N B:SER174 4.0 89.8 1.0
N B:ASP172 4.1 80.3 1.0
N B:PHE170 4.1 72.3 1.0
CA A:ASP96 4.1 82.8 1.0
N B:THR168 4.1 72.3 1.0
CA B:SER174 4.2 87.9 1.0
CA B:PHE170 4.4 72.8 1.0
C B:SER169 4.4 75.2 1.0
CB A:ASP96 4.4 86.0 1.0
CB B:ASP172 4.5 80.1 1.0
N B:SER169 4.5 66.4 1.0
N A:LEU97 4.6 77.7 1.0
N B:VAL171 4.7 80.0 1.0
CG2 B:THR168 4.7 71.0 1.0
CA B:ASP172 4.7 81.4 1.0
OD2 A:ASP96 4.7 100.0 1.0
O B:SER169 4.7 76.2 1.0
N B:ALA173 4.8 89.8 1.0
CB B:PHE170 4.8 74.3 1.0
CA B:SER169 4.8 65.1 1.0
OG B:SER179 4.8 78.5 1.0
CA B:VAL171 4.9 81.2 1.0
CA A:LEU97 4.9 74.2 1.0
C B:ASP172 4.9 91.8 1.0

Calcium binding site 2 out of 2 in 7lal

Go back to Calcium Binding Sites List in 7lal
Calcium 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 Calcium with other atoms in the Ca 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:Ca607

b:58.4
occ:1.00
 O D:ASP96 2.3 59.0 1.0
OD1 E:ASP172 2.3 53.9 1.0
O E:THR168 2.4 57.2 1.0
OG E:SER174 2.4 63.1 1.0
OG1 E:THR168 2.5 59.0 1.0
OD1 D:ASP96 2.5 65.4 1.0
O E:PHE170 2.6 57.6 1.0
CB E:SER174 3.3 56.5 1.0
CG E:ASP172 3.4 60.4 1.0
C D:ASP96 3.4 59.9 1.0
C E:THR168 3.4 54.0 1.0
CG D:ASP96 3.7 68.0 1.0
C E:PHE170 3.7 56.4 1.0
CB E:THR168 3.8 56.7 1.0
OD2 E:ASP172 3.9 68.0 1.0
CA E:THR168 4.0 49.3 1.0
N E:SER174 4.0 58.8 1.0
CA D:ASP96 4.0 54.8 1.0
N E:ASP172 4.1 55.4 1.0
N E:PHE170 4.2 47.0 1.0
N E:THR168 4.2 49.4 1.0
CA E:SER174 4.3 57.3 1.0
CB D:ASP96 4.3 57.0 1.0
C E:SER169 4.4 52.3 1.0
CA E:PHE170 4.4 47.0 1.0
N D:LEU97 4.5 55.7 1.0
N E:SER169 4.5 46.8 1.0
CB E:ASP172 4.6 56.3 1.0
OD2 D:ASP96 4.7 77.8 1.0
O E:SER169 4.7 55.9 1.0
N E:VAL171 4.7 55.0 1.0
N E:ALA173 4.8 56.1 1.0
CG2 E:THR168 4.8 54.4 1.0
CA D:LEU97 4.8 55.8 1.0
CA E:ASP172 4.8 55.5 1.0
CA E:SER169 4.8 46.0 1.0
CA E:VAL171 4.9 56.5 1.0
OG E:SER179 4.9 60.6 1.0
CB E:PHE170 4.9 46.5 1.0
C E:ASP172 5.0 62.2 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: Fri Jul 19 01:35:46 2024

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