Chlorine in PDB 7lag: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag 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) 47.20 / 2.81
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 143.459, 149.886, 228.642, 90, 90, 90
R / Rfree (%) 19.3 / 23.5

Other elements in 7lag:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lag). 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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7lag

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Chlorine binding site 1 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:32.0
occ:1.00
 N B:VAL327 3.2 29.0 1.0
N A:TRP32 3.2 29.8 1.0
CB B:ASN326 3.6 26.0 1.0
CH2 B:TRP436 3.6 33.2 1.0
CA A:ARG31 3.7 29.0 1.0
N B:ASN326 3.7 30.3 1.0
CB B:VAL327 3.7 31.4 1.0
CG1 B:VAL327 3.8 30.9 1.0
CA B:ASN326 3.9 29.7 1.0
C A:ARG31 4.0 32.7 1.0
C B:ASN326 4.0 34.4 1.0
CA B:VAL327 4.0 28.2 1.0
CZ2 B:TRP436 4.1 32.3 1.0
O A:VAL30 4.1 34.5 1.0
CA A:TRP32 4.2 30.4 1.0
CB A:TRP32 4.3 29.1 1.0
CB B:ALA325 4.3 32.5 1.0
CD2 B:LEU430 4.4 30.7 1.0
N A:LEU33 4.4 30.0 1.0
CB A:ARG31 4.4 27.0 1.0
C B:ALA325 4.4 33.3 1.0
CG A:ARG31 4.7 24.5 1.0
CZ3 B:TRP436 4.7 32.7 1.0
O A:LEU33 4.7 28.7 1.0
N A:ARG31 4.7 29.5 1.0
CD A:ARG31 4.8 29.4 1.0
C A:TRP32 4.8 36.4 1.0
CA B:ALA325 4.8 31.5 1.0
CG A:TRP32 4.8 30.1 1.0
C A:VAL30 4.8 33.4 1.0
CG B:ASN326 4.9 41.6 1.0
NH1 A:ARG31 4.9 33.3 1.0

Chlorine binding site 2 out of 4 in 7lag

Go back to Chlorine Binding Sites List in 7lag
Chlorine binding site 2 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl612

b:54.6
occ:1.00
 N B:PHE213 3.4 45.2 1.0
N B:GLN201 3.5 48.0 1.0
CA B:PRO212 3.9 42.2 1.0
CA B:ASN200 3.9 45.2 1.0
CG B:ASN200 4.1 57.2 1.0
CD2 B:PHE213 4.1 48.1 1.0
CB B:PRO212 4.1 43.7 1.0
C B:PRO212 4.1 46.6 1.0
ND2 B:ASN200 4.1 38.0 1.0
OD1 B:ASN200 4.1 54.6 1.0
C B:ASN200 4.2 52.0 1.0
CB B:PHE213 4.2 45.8 1.0
CA B:PHE213 4.4 44.1 1.0
CB B:GLN201 4.5 49.7 1.0
CG B:PHE213 4.5 46.2 1.0
O B:VAL199 4.5 48.7 1.0
CA B:GLN201 4.5 48.1 1.0
CB B:ASN200 4.6 44.0 1.0
CG B:GLN201 4.7 58.0 1.0
O B:PHE213 4.8 52.1 1.0
N B:ASN200 4.9 44.7 1.0
N B:ARG202 4.9 44.6 1.0

Chlorine binding site 3 out of 4 in 7lag

Go back to Chlorine Binding Sites List in 7lag
Chlorine binding site 3 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl201

b:31.9
occ:1.00
 N F:TRP32 3.2 25.8 1.0
N G:VAL327 3.3 26.4 1.0
CA F:ARG31 3.6 24.8 1.0
CB G:ASN326 3.6 25.4 1.0
CH2 G:TRP436 3.7 35.6 1.0
N G:ASN326 3.7 26.5 1.0
CB G:VAL327 3.9 28.7 1.0
C F:ARG31 3.9 27.9 1.0
CG1 G:VAL327 4.0 27.2 1.0
CA G:ASN326 4.0 25.8 1.0
C G:ASN326 4.1 29.8 1.0
O F:VAL30 4.1 28.2 1.0
CZ2 G:TRP436 4.1 34.6 1.0
CA G:VAL327 4.2 25.6 1.0
CA F:TRP32 4.2 26.3 1.0
N F:LEU33 4.2 24.8 1.0
CB F:ARG31 4.2 23.2 1.0
CD2 G:LEU430 4.3 27.4 1.0
CB F:TRP32 4.3 25.8 1.0
CB G:ALA325 4.5 24.1 1.0
O F:LEU33 4.5 25.7 1.0
C G:ALA325 4.5 30.5 1.0
CG F:ARG31 4.5 26.3 1.0
CD F:ARG31 4.7 30.7 1.0
N F:ARG31 4.7 26.0 1.0
C F:TRP32 4.7 29.5 1.0
NH1 F:ARG31 4.8 15.9 1.0
CZ3 G:TRP436 4.8 34.9 1.0
C F:VAL30 4.9 30.0 1.0
CG G:ASN326 4.9 40.9 1.0
CG F:TRP32 4.9 27.5 1.0
CA G:ALA325 4.9 24.0 1.0

Chlorine binding site 4 out of 4 in 7lag

Go back to Chlorine Binding Sites List in 7lag
Chlorine binding site 4 out of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl612

b:43.8
occ:1.00
 N G:GLN201 3.7 41.1 1.0
N G:PHE213 3.8 47.5 1.0
CD2 G:PHE213 4.2 54.1 1.0
CB G:PHE213 4.4 49.7 1.0
CA G:ASN200 4.4 38.9 1.0
CB G:GLN201 4.4 43.6 1.0
CA G:PRO212 4.4 46.9 1.0
OD1 G:ASN200 4.5 33.6 1.0
CB G:PRO212 4.5 49.0 1.0
CG G:ASN200 4.5 42.6 1.0
C G:ASN200 4.6 43.6 1.0
CA G:GLN201 4.6 42.1 1.0
C G:PRO212 4.6 49.3 1.0
CA G:PHE213 4.6 47.8 1.0
ND2 G:ASN200 4.6 22.4 1.0
CG G:PHE213 4.6 51.4 1.0
CG G:GLN201 4.7 50.6 1.0
O G:VAL199 4.8 43.9 1.0
CG G:ARG202 4.9 48.2 1.0
N G:ARG202 5.0 43.0 1.0

Reference:

C.H.Hu, M.W.Neissel Valente, O.Scott Halpern, S.Jusuf, J.A.Khan, G.A.Locke, G.J.Duke, X.Liu, F.J.Duclos, R.R.Wexler, E.K.Kick, J.M.Smallheer. Small Molecule and Macrocyclic Pyrazole Derived Inhibitors of Myeloperoxidase (Mpo). Bioorg.Med.Chem.Lett. 28010 2021.
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010
Page generated: Mon Jul 29 23:58:06 2024

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