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Chlorine in PDB 6wxz: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz 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) 98.02 / 2.23
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.416, 107.416, 239.631, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 24.2

Other elements in 6wxz:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine (pdb code 6wxz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine, PDB code: 6wxz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6wxz

Go back to Chlorine Binding Sites List in 6wxz
Chlorine binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:38.7
occ:1.00
 O A:HOH335 2.9 37.2 1.0
N A:TRP32 3.1 40.6 1.0
N B:VAL327 3.4 40.9 1.0
CA A:ARG31 3.5 41.6 1.0
CH2 B:TRP436 3.5 43.4 1.0
CB B:ASN326 3.7 41.3 1.0
C A:ARG31 3.8 41.4 1.0
CB B:VAL327 3.8 40.7 1.0
N B:ASN326 3.8 41.4 1.0
CG1 B:VAL327 3.9 41.2 1.0
CZ2 B:TRP436 4.0 43.4 1.0
CB A:ARG31 4.1 43.5 1.0
CA B:ASN326 4.1 41.1 1.0
CA A:TRP32 4.1 40.5 1.0
N A:LEU33 4.1 38.8 1.0
O A:VAL30 4.2 40.1 1.0
C B:ASN326 4.2 41.5 1.0
CA B:VAL327 4.2 41.0 1.0
CB A:TRP32 4.2 40.7 1.0
CG A:ARG31 4.3 44.7 1.0
CD2 B:LEU430 4.3 36.5 1.0
CB B:ALA325 4.5 42.6 1.0
O A:LEU33 4.5 39.3 1.0
C A:TRP32 4.6 39.8 1.0
C B:ALA325 4.6 41.7 1.0
CZ3 B:TRP436 4.6 43.7 1.0
N A:ARG31 4.7 40.5 1.0
CD A:ARG31 4.7 43.4 1.0
CG A:TRP32 4.8 42.1 1.0
NH1 A:ARG31 4.8 40.2 1.0
C A:VAL30 4.9 40.0 1.0
CG B:ASN326 4.9 42.1 1.0
CA B:ALA325 5.0 42.2 1.0

Chlorine binding site 2 out of 4 in 6wxz

Go back to Chlorine Binding Sites List in 6wxz
Chlorine binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl612

b:76.7
occ:1.00
 O B:HOH765 2.5 73.7 1.0
N B:GLN201 4.0 70.2 1.0
N B:PHE213 4.5 67.6 1.0
CB B:GLN201 4.5 74.8 1.0
CG B:ARG202 4.5 78.9 1.0
CA B:GLN201 4.7 72.5 1.0
OD1 B:ASN200 4.7 70.6 1.0
CB B:PHE213 4.7 68.4 1.0
CG B:GLN201 4.7 79.2 1.0
CD B:ARG202 4.8 81.2 1.0
N B:ARG202 4.8 74.5 1.0
CD2 B:PHE213 4.9 69.7 1.0
CA B:ASN200 4.9 67.0 1.0
C B:ASN200 4.9 68.8 1.0
CG B:ASN200 5.0 69.5 1.0

Chlorine binding site 3 out of 4 in 6wxz

Go back to Chlorine Binding Sites List in 6wxz
Chlorine binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:36.7
occ:1.00
 N D:TRP32 3.1 37.9 1.0
O D:HOH316 3.1 42.9 1.0
N E:VAL327 3.3 37.3 1.0
CH2 E:TRP436 3.5 40.2 1.0
CA D:ARG31 3.6 38.7 1.0
CG1 E:VAL327 3.7 37.8 1.0
CB E:VAL327 3.7 38.1 1.0
CB E:ASN326 3.7 36.1 1.0
N E:ASN326 3.7 37.0 1.0
C D:ARG31 3.8 38.2 1.0
CZ2 E:TRP436 4.0 40.2 1.0
CA E:ASN326 4.0 36.7 1.0
C E:ASN326 4.1 37.7 1.0
CA E:VAL327 4.1 38.1 1.0
CA D:TRP32 4.1 39.0 1.0
O D:VAL30 4.1 37.3 1.0
CB D:ARG31 4.2 39.2 1.0
N D:LEU33 4.2 39.0 1.0
CB D:TRP32 4.3 38.4 1.0
CB E:ALA325 4.3 36.0 1.0
CG D:ARG31 4.4 39.4 1.0
CD2 E:LEU430 4.4 38.3 1.0
C E:ALA325 4.5 37.0 1.0
O D:LEU33 4.6 39.7 1.0
CZ3 E:TRP436 4.6 39.8 1.0
N D:ARG31 4.7 38.8 1.0
C D:TRP32 4.7 39.0 1.0
CD D:ARG31 4.8 39.7 1.0
CG D:TRP32 4.8 38.2 1.0
CA E:ALA325 4.8 36.3 1.0
NH1 D:ARG31 4.8 40.3 1.0
C D:VAL30 4.8 37.3 1.0
CG E:ASN326 5.0 37.6 1.0

Chlorine binding site 4 out of 4 in 6wxz

Go back to Chlorine Binding Sites List in 6wxz
Chlorine binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-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 4 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-29 A.K.A 7-(1,2-Diphenylethyl)-1H-[1,2,3]Triazolo[4,5- B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl612

b:67.5
occ:1.00
 N E:GLN201 3.5 57.4 1.0
N E:PHE213 3.9 56.3 1.0
OD1 E:ASN200 4.0 58.9 1.0
O E:HOH827 4.0 67.8 1.0
CA E:ASN200 4.1 54.8 1.0
CG E:ASN200 4.1 57.2 1.0
C E:ASN200 4.3 56.4 1.0
ND2 E:ASN200 4.4 58.4 1.0
CD2 E:PHE213 4.4 59.9 1.0
CB E:PHE213 4.4 58.1 1.0
CA E:GLN201 4.4 58.9 1.0
N E:ARG202 4.5 61.5 1.0
CA E:PRO212 4.5 53.4 1.0
CB E:GLN201 4.5 59.9 1.0
CG E:ARG202 4.5 67.0 1.0
CB E:ASN200 4.7 55.0 1.0
C E:PRO212 4.7 55.2 1.0
CG E:GLN201 4.7 62.5 1.0
CA E:PHE213 4.8 58.0 1.0
CG E:PHE213 4.8 59.2 1.0
CB E:PRO212 4.8 53.2 1.0
CD E:ARG202 4.9 69.3 1.0
C E:GLN201 4.9 60.9 1.0
O E:VAL199 4.9 54.7 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 16:56:36 2024

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