Atomistry » Chlorine » PDB 6wup-6x4l » 6wxz
Atomistry »
  Chlorine »
    PDB 6wup-6x4l »
      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: Mon Jul 29 16:56:36 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy