Atomistry » Chlorine » PDB 5w5o-5we8 » 5wdj
Atomistry »
  Chlorine »
    PDB 5w5o-5we8 »
      5wdj »

Chlorine in PDB 5wdj: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine, PDB code: 5wdj 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) 95.51 / 2.40
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 103.925, 103.925, 242.276, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.8

Other elements in 5wdj:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-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-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine (pdb code 5wdj). 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-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine, PDB code: 5wdj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5wdj

Go back to Chlorine Binding Sites List in 5wdj
Chlorine binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-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-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:29.0
occ:1.00
N B:VAL327 3.1 18.3 1.0
O A:HOH339 3.2 19.2 1.0
N A:TRP32 3.3 19.9 1.0
CB B:ASN326 3.6 17.7 1.0
N B:ASN326 3.6 17.9 1.0
CH2 B:TRP436 3.6 17.3 1.0
CB B:VAL327 3.6 18.5 1.0
CG1 B:VAL327 3.6 17.5 1.0
CA A:ARG31 3.8 19.7 1.0
CA B:ASN326 3.8 18.1 1.0
C B:ASN326 3.9 18.2 1.0
CA B:VAL327 3.9 18.4 1.0
CZ2 B:TRP436 4.0 17.5 1.0
C A:ARG31 4.0 19.8 1.0
CD2 B:LEU430 4.1 18.2 1.0
O A:VAL30 4.1 19.0 1.0
C B:ALA325 4.3 17.5 1.0
CB A:TRP32 4.3 19.6 1.0
CG A:ARG31 4.3 20.2 1.0
CA A:TRP32 4.3 19.8 1.0
CB A:ARG31 4.3 20.0 1.0
CB B:ALA325 4.3 17.3 1.0
N A:LEU33 4.4 20.4 1.0
CA B:ALA325 4.7 17.3 1.0
NH1 A:ARG31 4.7 20.4 1.0
CZ3 B:TRP436 4.8 17.6 1.0
CG A:TRP32 4.8 18.5 1.0
O A:LEU33 4.8 20.6 1.0
CG B:ASN326 4.8 18.2 1.0
C A:TRP32 4.9 20.1 1.0
N A:ARG31 4.9 19.2 1.0
C A:VAL30 4.9 19.1 1.0
O B:ALA325 5.0 17.2 1.0

Chlorine binding site 2 out of 4 in 5wdj

Go back to Chlorine Binding Sites List in 5wdj
Chlorine binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-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-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:47.0
occ:1.00
N B:PHE213 3.8 25.7 1.0
N B:GLN201 3.8 23.4 1.0
OD1 B:ASN200 3.9 22.4 1.0
CG B:ASN200 4.1 22.3 1.0
CD2 B:PHE213 4.2 26.3 1.0
ND2 B:ASN200 4.3 22.0 1.0
CB B:PHE213 4.3 26.3 1.0
CA B:ASN200 4.4 22.6 1.0
CA B:PRO212 4.5 24.4 1.0
CB B:GLN201 4.5 24.1 1.0
CG B:ARG202 4.5 26.4 1.0
CG B:PHE213 4.6 26.4 1.0
CA B:PHE213 4.6 26.5 1.0
CA B:GLN201 4.6 24.0 1.0
C B:PRO212 4.6 24.9 1.0
C B:ASN200 4.6 23.0 1.0
N B:ARG202 4.6 24.8 1.0
CB B:PRO212 4.8 24.3 1.0
CG B:GLN201 4.8 24.5 1.0
O B:PHE213 4.9 26.9 1.0
CB B:ASN200 4.9 22.5 1.0

Chlorine binding site 3 out of 4 in 5wdj

Go back to Chlorine Binding Sites List in 5wdj
Chlorine binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-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-6 Aka 7-(Benzyloxy)-1H-[1,2, 3]Triazolo[4,5-D]Pyrimidin-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:26.1
occ:1.00
N E:VAL327 3.2 17.8 1.0
N D:TRP32 3.3 19.2 1.0
O D:HOH338 3.3 14.7 1.0
CB E:ASN326 3.5 17.1 1.0
CA D:ARG31 3.6 19.2 1.0
N E:ASN326 3.6 17.4 1.0
CG1 E:VAL327 3.7 17.2 1.0
CH2 E:TRP436 3.8 16.7 1.0
CB E:VAL327 3.8 17.7 1.0
CA E:ASN326 3.9 17.6 1.0
C D:ARG31 4.0 19.2 1.0
O D:VAL30 4.0 18.9 1.0
C E:ASN326 4.0 17.8 1.0
CG D:ARG31 4.1 19.8 1.0
CZ2 E:TRP436 4.1 17.4 1.0
CA E:VAL327 4.1 18.0 1.0
CB D:ARG31 4.1 19.2 1.0
CD2 E:LEU430 4.2 16.4 1.0
CA D:TRP32 4.3 19.3 1.0
N D:LEU33 4.3 19.5 1.0
CB D:TRP32 4.3 18.9 1.0
C E:ALA325 4.3 17.3 1.0
CB E:ALA325 4.4 16.9 1.0
N D:ARG31 4.7 19.1 1.0
O D:LEU33 4.7 20.2 1.0
NH1 D:ARG31 4.7 19.8 1.0
CA E:ALA325 4.8 17.4 1.0
CG E:ASN326 4.8 17.6 1.0
C D:VAL30 4.8 18.9 1.0
C D:TRP32 4.8 19.3 1.0
CG D:TRP32 4.8 18.4 1.0
CD D:ARG31 4.9 20.9 1.0
CZ3 E:TRP436 4.9 17.4 1.0

Chlorine binding site 4 out of 4 in 5wdj

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

b:45.2
occ:1.00
N E:GLN201 3.7 23.5 1.0
OD1 E:ASN200 3.8 21.8 1.0
N E:PHE213 3.9 25.2 1.0
CG E:ASN200 4.1 22.4 1.0
CG E:ARG202 4.2 26.5 1.0
CA E:ASN200 4.3 22.7 1.0
CD2 E:PHE213 4.3 26.6 1.0
CB E:PHE213 4.3 26.3 1.0
ND2 E:ASN200 4.4 22.6 1.0
CB E:GLN201 4.4 24.0 1.0
C E:ASN200 4.5 23.2 1.0
CA E:PRO212 4.6 23.9 1.0
CA E:GLN201 4.6 24.1 1.0
CG E:GLN201 4.6 24.1 1.0
N E:ARG202 4.6 24.7 1.0
CA E:PHE213 4.7 26.3 1.0
CG E:PHE213 4.7 26.6 1.0
CB E:PRO212 4.8 23.8 1.0
C E:PRO212 4.8 24.4 1.0
CB E:ASN200 4.8 22.4 1.0
O E:PHE213 4.8 26.8 1.0

Reference:

F.Duclos, L.M.Abell, D.G.Harden, K.Pike, K.Nowak, G.A.Locke, G.J.Duke, X.Liu, G.Fernando, S.A.Shaw, B.P.Vokits, N.R.Wurtz, A.Viet, M.N.Valente, S.Stachura, P.Sleph, J.A.Khan, J.Gao, A.R.Dongre, L.Zhao, R.R.Wexler, D.A.Gordon, E.K.Kick. Triazolopyrimidines Identified As Reversible Myeloperoxidase Inhibitors. Medchemcomm V. 8 2093 2017.
ISSN: ISSN 2040-2503
PubMed: 30108726
DOI: 10.1039/C7MD00268H
Page generated: Sat Jul 12 10:12:51 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