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Chlorine in PDB 6ezx: Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide

Enzymatic activity of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide

All present enzymatic activity of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide:
3.4.22.15;

Protein crystallography data

The structure of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide, PDB code: 6ezx was solved by D.W.Banner, J.Benz, A.Kuglstatter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.39 / 2.34
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.340, 43.417, 86.498, 90.00, 96.14, 90.00
R / Rfree (%) 22.2 / 29.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide (pdb code 6ezx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide, PDB code: 6ezx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ezx

Go back to Chlorine Binding Sites List in 6ezx
Chlorine binding site 1 out of 2 in the Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:71.4
occ:1.00
 CL A:C7Q301 0.0 71.4 1.0
C3 A:C7Q301 1.7 69.3 1.0
C4 A:C7Q301 2.7 65.1 1.0
C2 A:C7Q301 2.8 64.8 1.0
O7 A:C7Q301 3.1 72.0 1.0
O A:HOH417 3.3 58.0 1.0
CD2 A:LEU69 3.4 60.6 1.0
CE A:MET70 3.8 41.6 1.0
CB A:ALA214 4.0 55.1 1.0
C5 A:C7Q301 4.0 63.8 1.0
SD A:MET70 4.0 44.0 1.0
C8 A:C7Q301 4.0 69.0 1.0
O A:HOH403 4.0 44.2 1.0
C1 A:C7Q301 4.0 63.9 1.0
CB A:ALA135 4.0 46.9 1.0
O A:ALA214 4.2 57.1 1.0
C31 A:C7Q301 4.4 73.9 1.0
N A:MET70 4.5 52.0 1.0
C6 A:C7Q301 4.5 63.3 1.0
CG A:LEU69 4.6 63.2 1.0
CB A:LEU69 4.6 60.4 1.0
CA A:LEU69 4.7 57.8 1.0

Chlorine binding site 2 out of 2 in 6ezx

Go back to Chlorine Binding Sites List in 6ezx
Chlorine binding site 2 out of 2 in the Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-17-Oxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6,8,10,14, 18(22),19-Heptaene-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:91.4
occ:1.00
 CL B:C7Q301 0.0 91.4 1.0
C3 B:C7Q301 1.7 77.4 1.0
C4 B:C7Q301 2.7 75.3 1.0
C2 B:C7Q301 2.8 78.8 1.0
O7 B:C7Q301 3.1 82.8 1.0
CE B:MET70 3.6 70.4 1.0
CB B:ALA214 3.9 75.2 1.0
C5 B:C7Q301 4.0 78.5 1.0
C1 B:C7Q301 4.0 76.1 1.0
CB B:ALA135 4.1 65.4 1.0
SD B:MET70 4.2 72.4 1.0
N B:MET70 4.2 78.8 1.0
CB B:LEU69 4.4 89.4 1.0
C8 B:C7Q301 4.4 73.0 1.0
CD2 B:LEU69 4.5 87.7 1.0
O B:ALA214 4.5 71.3 1.0
C6 B:C7Q301 4.5 81.8 1.0
CA B:LEU69 4.6 83.8 1.0
C31 B:C7Q301 4.7 76.8 1.0
OD1 B:ASP71 4.8 83.9 1.0
CB B:MET70 4.9 71.6 1.0
C B:LEU69 4.9 81.3 1.0
CG B:LEU69 5.0 93.0 1.0

Reference:

M.Giroud, U.Dietzel, L.Anselm, D.Banner, A.Kuglstatter, J.Benz, J.B.Blanc, D.Gaufreteau, H.Liu, X.Lin, A.Stich, B.Kuhn, F.Schuler, M.Kaiser, R.Brun, T.Schirmeister, C.Kisker, F.Diederich, W.Haap. Repurposing A Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams As Potent Rhodesain and Trypanosoma Brucei Inhibitors. J. Med. Chem. V. 61 3350 2018.
ISSN: ISSN 1520-4804
PubMed: 29590750
DOI: 10.1021/ACS.JMEDCHEM.7B01869
Page generated: Sat Jul 27 22:45:43 2024

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