Chlorine in PDB 7lae: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4

All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4, PDB code: 7lae 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) 37.28 / 2.97
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 106.917, 106.917, 238.964, 90, 90, 90
R / Rfree (%) 21.6 / 26.7

Other elements in 7lae:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Fluorine (F) 2 atoms
Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4 (pdb code 7lae). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4, PDB code: 7lae:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7lae

Go back to Chlorine Binding Sites List in 7lae
Chlorine binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4


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-4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:61.1
occ:1.00
N A:TRP32 3.0 45.1 1.0
N B:VAL327 3.3 48.4 1.0
N B:ASN326 3.6 45.2 1.0
CA A:ARG31 3.6 45.5 1.0
CH2 B:TRP436 3.7 49.7 1.0
CG1 B:VAL327 3.7 50.3 1.0
CB B:VAL327 3.7 51.0 1.0
C A:ARG31 3.8 48.9 1.0
CB B:ASN326 3.8 36.5 1.0
O A:VAL30 3.9 50.5 1.0
CB A:TRP32 3.9 44.9 1.0
CA A:TRP32 4.0 45.8 1.0
CB B:ALA325 4.0 48.5 1.0
CA B:ASN326 4.0 43.6 1.0
CA B:VAL327 4.1 48.5 1.0
C B:ASN326 4.1 50.2 1.0
CZ2 B:TRP436 4.2 51.0 1.0
C B:ALA325 4.2 51.6 1.0
CB A:ARG31 4.3 39.4 1.0
N A:LEU33 4.4 41.4 1.0
CG A:TRP32 4.4 46.2 1.0
CA B:ALA325 4.5 48.3 1.0
CD A:ARG31 4.5 52.2 1.0
CD2 B:LEU430 4.6 56.2 1.0
N A:ARG31 4.6 47.0 1.0
CG A:ARG31 4.7 45.0 1.0
C A:VAL30 4.7 51.0 1.0
C A:TRP32 4.7 48.8 1.0
CZ3 B:TRP436 4.7 49.1 1.0
O A:LEU33 4.9 43.0 1.0

Chlorine binding site 2 out of 2 in 7lae

Go back to Chlorine Binding Sites List in 7lae
Chlorine binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-4


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-4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:72.5
occ:1.00
OD1 B:ASN200 3.4 78.1 1.0
N B:GLN201 3.7 74.4 1.0
N B:PHE213 3.8 81.7 1.0
CG B:ASN200 4.0 87.9 1.0
CA B:ASN200 4.2 74.4 1.0
CB B:PHE213 4.3 83.3 1.0
CA B:PRO212 4.4 75.4 1.0
CB B:PRO212 4.4 76.7 1.0
C B:ASN200 4.5 78.3 1.0
N B:ARG202 4.5 74.9 1.0
CA B:GLN201 4.6 74.0 1.0
CB B:GLN201 4.6 74.7 1.0
C B:PRO212 4.6 82.5 1.0
CA B:PHE213 4.6 82.0 1.0
ND2 B:ASN200 4.7 81.2 1.0
CB B:ASN200 4.7 72.3 1.0
CD2 B:PHE213 4.8 86.7 1.0
CG B:PHE213 4.8 84.5 1.0
CG B:ARG202 4.9 76.1 1.0
CG B:GLN201 5.0 81.6 1.0
C B:GLN201 5.0 79.8 1.0
O B:PHE213 5.0 87.9 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: Sat Jul 10 12:51:48 2021

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