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Chlorine in PDB 6wyd: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid, PDB code: 6wyd 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) 115.53 / 2.55
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 143.683, 150.651, 231.060, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 25.4

Other elements in 6wyd:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Calcium (Ca) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid (pdb code 6wyd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid, PDB code: 6wyd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6wyd

Go back to Chlorine Binding Sites List in 6wyd
Chlorine binding site 1 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


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-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:35.2
occ:1.00
 N A:TRP32 3.1 31.3 1.0
N B:VAL327 3.3 30.9 1.0
CA A:ARG31 3.6 33.0 1.0
CH2 B:TRP436 3.6 34.1 1.0
N B:ASN326 3.8 32.5 1.0
CB B:ASN326 3.8 34.1 1.0
C A:ARG31 3.8 35.5 1.0
CB B:VAL327 3.9 32.2 1.0
CG1 B:VAL327 3.9 31.4 1.0
CZ2 B:TRP436 4.0 33.9 1.0
CA B:ASN326 4.1 32.1 1.0
O A:VAL30 4.1 33.4 1.0
N A:LEU33 4.1 28.5 1.0
CA A:TRP32 4.1 29.9 1.0
C B:ASN326 4.1 36.2 1.0
CA B:VAL327 4.2 29.2 1.0
CB A:TRP32 4.2 28.5 1.0
CD2 B:LEU430 4.2 31.7 1.0
CB A:ARG31 4.2 33.0 1.0
CB B:ALA325 4.3 29.3 1.0
CG A:ARG31 4.3 38.1 1.0
C B:ALA325 4.5 35.3 1.0
O A:LEU33 4.6 31.4 1.0
C A:TRP32 4.7 33.8 1.0
N A:ARG31 4.7 33.0 1.0
NH1 A:ARG31 4.7 27.5 1.0
CG A:TRP32 4.7 29.4 1.0
CA B:ALA325 4.8 28.9 1.0
CZ3 B:TRP436 4.8 33.3 1.0
C A:VAL30 4.8 33.7 1.0

Chlorine binding site 2 out of 8 in 6wyd

Go back to Chlorine Binding Sites List in 6wyd
Chlorine binding site 2 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


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-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl613

b:51.3
occ:1.00
 N B:PHE213 3.8 49.4 1.0
N B:GLN201 3.9 55.2 1.0
ND2 B:ASN200 4.1 54.3 1.0
CB B:PRO212 4.2 48.0 1.0
CG B:ASN200 4.4 67.3 1.0
CA B:PRO212 4.4 46.0 1.0
CA B:ASN200 4.4 52.5 1.0
OD1 B:ASN200 4.5 69.4 1.0
CB B:GLN201 4.5 56.0 1.0
C B:PRO212 4.6 51.1 1.0
C B:ASN200 4.7 57.6 1.0
CD2 B:PHE213 4.7 53.7 1.0
CA B:GLN201 4.8 55.0 1.0
CB B:PHE213 4.8 51.5 1.0
CA B:PHE213 4.8 49.4 1.0
CG B:GLN201 4.8 52.0 1.0
N B:ARG202 4.9 53.6 1.0
O B:PHE213 4.9 53.9 1.0
CB B:ASN200 5.0 48.2 1.0

Chlorine binding site 3 out of 8 in 6wyd

Go back to Chlorine Binding Sites List in 6wyd
Chlorine binding site 3 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


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-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl613

b:62.6
occ:1.00
 N E:PHE213 3.6 68.5 1.0
OD1 E:ASN200 3.8 88.1 1.0
N E:GLN201 3.9 65.1 1.0
CD2 E:PHE213 4.2 76.7 1.0
CB E:PHE213 4.2 71.8 1.0
CG E:ASN200 4.4 88.7 1.0
CA E:PRO212 4.4 66.7 1.0
CA E:PHE213 4.4 69.5 1.0
CA E:ASN200 4.5 63.3 1.0
CB E:PRO212 4.5 68.5 1.0
C E:PRO212 4.5 70.9 1.0
CB E:GLN201 4.6 65.4 1.0
CG E:PHE213 4.6 74.0 1.0
C E:ASN200 4.7 68.6 1.0
CA E:GLN201 4.7 64.9 1.0
ND2 E:ASN200 4.9 79.3 1.0
CG E:GLN201 4.9 53.8 1.0
O E:PHE213 5.0 74.6 1.0
N E:ARG202 5.0 64.2 1.0

Chlorine binding site 4 out of 8 in 6wyd

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Chlorine binding site 4 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


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-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl614

b:37.7
occ:1.00
 O D:HOH206 3.0 21.8 1.0
N E:VAL327 3.2 32.3 1.0
N D:TRP32 3.2 34.2 1.0
CH2 E:TRP436 3.5 33.0 1.0
CG1 E:VAL327 3.6 32.4 1.0
CB E:VAL327 3.6 33.7 1.0
CA D:ARG31 3.7 31.2 1.0
N E:ASN326 3.7 27.9 1.0
CB E:ASN326 3.8 22.5 1.0
CZ2 E:TRP436 3.8 32.1 1.0
C D:ARG31 4.0 36.5 1.0
CA E:VAL327 4.0 31.7 1.0
CA E:ASN326 4.0 27.9 1.0
C E:ASN326 4.1 35.0 1.0
CD2 E:LEU430 4.1 25.8 1.0
O D:VAL30 4.1 37.3 1.0
CB D:TRP32 4.2 31.0 1.0
CA D:TRP32 4.2 32.8 1.0
CB D:ARG31 4.2 27.7 1.0
CG D:ARG31 4.3 24.8 1.0
N D:LEU33 4.3 28.3 1.0
CB E:ALA325 4.3 32.7 1.0
C E:ALA325 4.4 33.0 1.0
O D:LEU33 4.7 29.9 1.0
CZ3 E:TRP436 4.7 32.5 1.0
C D:TRP32 4.8 34.9 1.0
N D:ARG31 4.8 31.7 1.0
CA E:ALA325 4.8 32.1 1.0
NH1 D:ARG31 4.8 31.8 1.0
CG D:TRP32 4.8 32.8 1.0
C D:VAL30 4.9 36.0 1.0
CG2 E:VAL327 5.0 33.9 1.0
CG E:ASN326 5.0 44.1 1.0

Chlorine binding site 5 out of 8 in 6wyd

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Chlorine binding site 5 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl201

b:35.5
occ:1.00
 O F:HOH308 2.9 24.9 1.0
N F:TRP32 3.2 32.4 1.0
N G:VAL327 3.3 28.0 1.0
CH2 G:TRP436 3.5 33.5 1.0
CA F:ARG31 3.7 33.8 1.0
CB G:ASN326 3.7 25.9 1.0
N G:ASN326 3.8 27.5 1.0
CZ2 G:TRP436 3.8 33.5 1.0
CB G:VAL327 3.8 28.4 1.0
CG1 G:VAL327 3.9 27.4 1.0
C F:ARG31 4.0 37.0 1.0
CA G:ASN326 4.0 27.9 1.0
C G:ASN326 4.1 33.8 1.0
CA G:VAL327 4.1 26.7 1.0
N F:LEU33 4.2 28.7 1.0
CA F:TRP32 4.2 30.6 1.0
CB F:ARG31 4.2 30.2 1.0
CB F:TRP32 4.2 28.2 1.0
O F:VAL30 4.2 33.3 1.0
CG F:ARG31 4.3 28.2 1.0
CD2 G:LEU430 4.3 32.7 1.0
CB G:ALA325 4.4 31.6 1.0
CD F:ARG31 4.5 24.6 1.0
C G:ALA325 4.5 33.9 1.0
O F:LEU33 4.6 34.1 1.0
C F:TRP32 4.7 33.6 1.0
CZ3 G:TRP436 4.7 33.0 1.0
NH1 F:ARG31 4.8 25.2 1.0
CG F:TRP32 4.8 27.6 1.0
CA G:ALA325 4.8 31.7 1.0
N F:ARG31 4.8 34.7 1.0
C F:VAL30 5.0 35.4 1.0
CG G:ASN326 5.0 35.6 1.0

Chlorine binding site 6 out of 8 in 6wyd

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Chlorine binding site 6 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl612

b:54.6
occ:1.00
 OD1 G:ASN200 3.9 62.5 1.0
N G:PHE213 3.9 54.5 1.0
N G:GLN201 3.9 54.1 1.0
CG G:ASN200 4.3 58.0 1.0
CA G:ASN200 4.4 50.4 1.0
CA G:PRO212 4.5 49.3 1.0
CB G:PRO212 4.5 50.6 1.0
CB G:PHE213 4.5 57.2 1.0
CB G:GLN201 4.6 54.3 1.0
C G:ASN200 4.7 57.1 1.0
C G:PRO212 4.7 55.0 1.0
CA G:GLN201 4.7 54.0 1.0
CA G:PHE213 4.7 55.4 1.0
CD2 G:PHE213 4.8 61.1 1.0
O G:PHE213 4.8 60.9 1.0
N G:ARG202 4.8 58.0 1.0
CG G:GLN201 4.8 53.8 1.0
ND2 G:ASN200 4.9 44.8 1.0
O G:VAL199 4.9 55.7 1.0
CB G:ASN200 5.0 44.5 1.0

Chlorine binding site 7 out of 8 in 6wyd

Go back to Chlorine Binding Sites List in 6wyd
Chlorine binding site 7 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl202

b:36.6
occ:1.00
 O H:HOH308 3.1 26.4 1.0
N H:TRP32 3.1 33.3 1.0
N I:VAL327 3.3 34.0 1.0
CA H:ARG31 3.5 31.7 1.0
CH2 I:TRP436 3.5 35.0 1.0
CB I:ASN326 3.6 34.4 1.0
N I:ASN326 3.8 34.7 1.0
C H:ARG31 3.8 37.5 1.0
CB I:VAL327 3.9 34.9 1.0
CZ2 I:TRP436 3.9 35.5 1.0
CB H:ARG31 4.0 29.9 1.0
CA I:ASN326 4.0 35.1 1.0
CG1 I:VAL327 4.0 34.1 1.0
CG H:ARG31 4.1 36.4 1.0
C I:ASN326 4.1 39.4 1.0
N H:LEU33 4.1 31.6 1.0
CD2 I:LEU430 4.2 36.1 1.0
CA H:TRP32 4.2 33.5 1.0
O H:VAL30 4.2 34.6 1.0
CA I:VAL327 4.2 33.0 1.0
O H:LEU33 4.3 34.2 1.0
CB H:TRP32 4.4 32.2 1.0
CB I:ALA325 4.5 26.4 1.0
C I:ALA325 4.6 35.9 1.0
CZ3 I:TRP436 4.7 34.5 1.0
C H:TRP32 4.7 36.6 1.0
N H:ARG31 4.7 32.2 1.0
CD H:ARG31 4.7 41.3 1.0
NH1 H:ARG31 4.8 22.2 1.0
CG I:ASN326 4.8 44.7 1.0
C H:VAL30 4.9 34.5 1.0
CA I:ALA325 4.9 26.2 1.0
CG H:TRP32 5.0 33.2 1.0

Chlorine binding site 8 out of 8 in 6wyd

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Chlorine binding site 8 out of 8 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-12 (Aka; 7-Benzyl-1H-[1,2,3]Triazolo[4,5-B]Pyrid within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl612

b:57.9
occ:1.00
 N I:PHE213 3.7 56.6 1.0
N I:GLN201 3.9 56.6 1.0
OD1 I:ASN200 4.1 55.4 1.0
CA I:PRO212 4.3 53.4 1.0
CB I:PRO212 4.4 54.8 1.0
CB I:GLN201 4.4 57.8 1.0
CB I:PHE213 4.4 58.6 1.0
C I:PRO212 4.5 58.0 1.0
CA I:ASN200 4.5 58.5 1.0
CA I:PHE213 4.6 56.7 1.0
CG I:GLN201 4.6 66.5 1.0
CG I:ASN200 4.6 64.5 1.0
O I:VAL199 4.6 62.8 1.0
CA I:GLN201 4.7 56.8 1.0
C I:ASN200 4.7 60.7 1.0
CD2 I:PHE213 4.8 63.2 1.0
O I:PHE213 4.9 58.0 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 16:58:02 2024

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