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Chlorine in PDB 6ezp: Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 14,18(22),19-Heptaene-3-Carboxamide

Enzymatic activity of Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 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-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 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-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 14,18(22),19-Heptaene-3-Carboxamide, PDB code: 6ezp 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) 40.32 / 1.37
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.056, 60.547, 70.049, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 23.3

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-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 14,18(22),19-Heptaene-3-Carboxamide (pdb code 6ezp). 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 Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 14,18(22),19-Heptaene-3-Carboxamide, PDB code: 6ezp:

Chlorine binding site 1 out of 1 in 6ezp

Go back to Chlorine Binding Sites List in 6ezp
Chlorine binding site 1 out of 1 in the Cathepsin L in Complex with (3S,14E)-19-Chloro-N-(1-Cyanocyclopropyl)- 5-Oxo-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 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-12,17-Dioxa-4-Azatricyclo[16.2.2.06,11]Docosa-1(21),6(11),7,9, 14,18(22),19-Heptaene-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:19.0
occ:1.00
 CL1 A:C3E301 0.0 19.0 1.0
CAZ A:C3E301 1.7 15.5 1.0
CBB A:C3E301 2.7 15.7 1.0
CD2 A:C3E301 2.7 14.1 1.0
OAV A:C3E301 2.9 17.3 1.0
O A:HOH540 3.1 14.6 1.0
CE A:MET70 3.6 12.7 1.0
CD2 A:LEU69 3.8 14.3 1.0
O A:HOH466 3.8 16.8 1.0
CB A:ALA214 3.8 12.2 1.0
O A:HOH590 3.9 26.4 1.0
CAM A:C3E301 4.0 14.2 1.0
CB A:ALA135 4.0 12.7 1.0
CG A:C3E301 4.0 14.2 1.0
SD A:MET70 4.2 12.1 1.0
CAO A:C3E301 4.2 22.1 1.0
O A:ALA214 4.3 13.6 1.0
O A:HOH584 4.4 30.8 1.0
CD1 A:C3E301 4.5 13.8 1.0
CAF A:C3E301 4.5 20.6 1.0
N A:MET70 4.6 11.8 1.0
CB A:LEU69 4.7 11.8 1.0
CG A:LEU69 4.8 12.6 1.0
CA A:LEU69 4.8 11.1 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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