Atomistry » Chlorine » PDB 6wvn-6x5s » 6wxz
Atomistry »
  Chlorine »
    PDB 6wvn-6x5s »
      6wxz »

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: Sat Jul 12 21:25:51 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy