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Chlorine in PDB 6wy5: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-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-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy5 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) 49.21 / 2.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.902, 107.902, 240.141, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 24.5

Other elements in 6wy5:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 6wy5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6wy5

Go back to Chlorine Binding Sites List in 6wy5
Chlorine binding site 1 out of 3 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:69.0
occ:1.00
 N A:TRP32 3.1 63.9 1.0
N B:VAL327 3.4 71.2 1.0
CA A:ARG31 3.5 64.2 1.0
N B:ASN326 3.6 68.4 1.0
CB B:ASN326 3.6 67.7 1.0
C A:ARG31 3.8 64.4 1.0
CH2 B:TRP436 3.8 68.1 1.0
CG1 B:VAL327 3.8 70.2 1.0
CA B:ASN326 3.9 68.4 1.0
CB B:VAL327 4.0 70.3 1.0
CB A:ARG31 4.1 64.6 1.0
CA A:TRP32 4.1 64.0 1.0
O A:VAL30 4.1 63.3 1.0
N A:LEU33 4.1 59.7 1.0
CG A:ARG31 4.1 67.1 1.0
C B:ASN326 4.1 70.5 1.0
CZ2 B:TRP436 4.2 68.0 1.0
CB A:TRP32 4.2 65.5 1.0
CA B:VAL327 4.3 71.8 1.0
CD A:ARG31 4.3 69.3 1.0
CB B:ALA325 4.3 71.5 1.0
CD2 B:LEU430 4.4 67.2 1.0
C B:ALA325 4.4 70.0 1.0
O A:LEU33 4.5 57.5 1.0
C A:TRP32 4.6 62.0 1.0
N A:ARG31 4.7 64.0 1.0
CA B:ALA325 4.7 71.2 1.0
CG A:TRP32 4.8 67.7 1.0
C A:VAL30 4.8 64.1 1.0
CG B:ASN326 4.9 69.2 1.0
CZ3 B:TRP436 4.9 68.4 1.0

Chlorine binding site 2 out of 3 in 6wy5

Go back to Chlorine Binding Sites List in 6wy5
Chlorine binding site 2 out of 3 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:0.7
occ:1.00
 ND2 B:ASN200 3.1 0.5 1.0
N B:PHE213 3.9 0.4 1.0
N B:GLN201 4.1 0.2 1.0
CG B:ASN200 4.3 0.8 1.0
CB B:PHE213 4.3 0.9 1.0
CD2 B:PHE213 4.4 0.4 1.0
CB B:GLN201 4.6 0.6 1.0
CA B:PHE213 4.7 0.3 1.0
CA B:PRO212 4.7 0.2 1.0
CB B:PRO212 4.7 0.0 1.0
CA B:ASN200 4.7 0.9 1.0
CG B:PHE213 4.8 0.1 1.0
CA B:GLN201 4.8 0.8 1.0
C B:PRO212 4.8 0.7 1.0
C B:ASN200 4.9 0.4 1.0
O B:PHE213 4.9 0.6 1.0
N B:ARG202 4.9 0.5 1.0
OD1 B:ASN200 5.0 0.6 1.0
CG B:GLN201 5.0 0.0 1.0

Chlorine binding site 3 out of 3 in 6wy5

Go back to Chlorine Binding Sites List in 6wy5
Chlorine binding site 3 out of 3 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-37 A.K.A 7-(1-Phenyl-3-(((1S,3S)-3-Phenyl-2,3-Dihydro-1H- Inden-1-Yl)Amino)Propyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:63.3
occ:1.00
 N D:TRP32 3.1 60.9 1.0
N E:VAL327 3.3 62.0 1.0
CG1 E:VAL327 3.6 63.3 1.0
CA D:ARG31 3.6 59.0 1.0
N E:ASN326 3.6 60.8 1.0
CH2 E:TRP436 3.7 73.1 1.0
CB E:ASN326 3.8 60.4 1.0
CB E:VAL327 3.8 62.9 1.0
C D:ARG31 3.8 60.5 1.0
CA E:ASN326 4.0 60.5 1.0
CA D:TRP32 4.1 61.5 1.0
O D:VAL30 4.1 58.3 1.0
C E:ASN326 4.1 61.7 1.0
CA E:VAL327 4.1 62.1 1.0
CZ2 E:TRP436 4.1 73.0 1.0
CB E:ALA325 4.1 62.0 1.0
CB D:TRP32 4.1 61.1 1.0
N D:LEU33 4.2 62.7 1.0
CB D:ARG31 4.2 60.2 1.0
C E:ALA325 4.3 62.2 1.0
CG D:ARG31 4.4 61.6 1.0
CD2 E:LEU430 4.4 65.4 1.0
CD D:ARG31 4.5 63.9 1.0
O D:LEU33 4.6 65.2 1.0
C D:TRP32 4.6 62.5 1.0
CA E:ALA325 4.6 62.4 1.0
CG D:TRP32 4.7 60.9 1.0
N D:ARG31 4.7 58.2 1.0
CZ3 E:TRP436 4.8 72.6 1.0
C D:VAL30 4.8 58.2 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. Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines As Stable, Selective, and Reversible Inhibitors of Myeloperoxidase. Bioorg.Med.Chem. V. 28 15723 2020.
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
Page generated: Mon Jul 29 16:57:19 2024

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