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Chlorine in PDB 7lal: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lal 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) 38.93 / 2.75
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.724, 107.724, 239.735, 90, 90, 90
R / Rfree (%) 22.7 / 27

Other elements in 7lal:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:

Calcium (Ca) 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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine (pdb code 7lal). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-1H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lal:

Chlorine binding site 1 out of 1 in 7lal

Go back to Chlorine Binding Sites List in 7lal
Chlorine binding site 1 out of 1 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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-18 Aka 7-(3-(2,3-Dihydro-1H-Inden-1-Ylamino)-1- Phenylpropyl)-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:62.8
occ:1.00
 N A:TRP32 3.0 52.9 1.0
N B:VAL327 3.5 58.6 1.0
CA A:ARG31 3.5 54.1 1.0
CH2 B:TRP436 3.6 64.9 1.0
N B:ASN326 3.6 58.1 1.0
C A:ARG31 3.7 57.0 1.0
CB B:ASN326 3.8 51.4 1.0
CA A:TRP32 3.9 52.5 1.0
N A:LEU33 4.0 48.1 1.0
CG1 B:VAL327 4.0 62.8 1.0
CB A:TRP32 4.0 52.8 1.0
CB B:VAL327 4.0 62.8 1.0
CA B:ASN326 4.0 56.4 1.0
O A:VAL30 4.1 63.0 1.0
CB A:ARG31 4.1 53.9 1.0
CZ2 B:TRP436 4.2 65.2 1.0
CB B:ALA325 4.2 64.9 1.0
CG A:ARG31 4.2 62.0 1.0
C B:ASN326 4.3 60.5 1.0
CA B:VAL327 4.4 59.9 1.0
C B:ALA325 4.4 66.1 1.0
C A:TRP32 4.5 54.0 1.0
CD2 B:LEU430 4.5 65.0 1.0
CG A:TRP32 4.6 53.7 1.0
N A:ARG31 4.6 54.4 1.0
CD A:ARG31 4.6 61.0 1.0
CZ3 B:TRP436 4.7 66.2 1.0
O A:LEU33 4.7 53.2 1.0
CA B:ALA325 4.7 63.1 1.0
C A:VAL30 4.8 60.1 1.0
O A:ARG31 5.0 56.7 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: Sun Jul 13 03:39:32 2025

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