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Chlorine in PDB 6exq: Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor

Protein crystallography data

The structure of Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor, PDB code: 6exq was solved by U.Dietzel, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.45 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 31.336, 50.176, 60.570, 105.28, 96.92, 99.03
R / Rfree (%) 17 / 25.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor (pdb code 6exq). 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 Rhodesain in Complex with A Macrolactam Inhibitor, PDB code: 6exq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6exq

Go back to Chlorine Binding Sites List in 6exq
Chlorine binding site 1 out of 2 in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor


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 Rhodesain in Complex with A Macrolactam Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:65.4
occ:1.00
CL1 A:C2W302 0.0 65.4 1.0
CBA A:C2W302 1.8 65.5 1.0
CD2 A:C2W302 2.8 64.1 1.0
CBD A:C2W302 2.8 68.2 1.0
OAW A:C2W302 3.0 68.9 1.0
CD2 A:LEU67 3.4 46.7 1.0
CE A:MET68 3.7 43.3 1.0
CAO A:C2W302 3.8 69.9 1.0
CB A:ALA138 3.9 42.5 1.0
CG A:C2W302 4.1 65.9 1.0
CB A:ALA208 4.1 54.0 1.0
CAI A:C2W302 4.1 66.4 1.0
SD A:MET68 4.1 41.1 1.0
O A:HOH403 4.3 45.0 1.0
CB A:LEU67 4.3 45.5 1.0
CA A:LEU67 4.3 42.7 1.0
N A:MET68 4.4 41.7 1.0
CG A:LEU67 4.5 45.7 1.0
CD1 A:C2W302 4.6 66.7 1.0
C A:LEU67 4.9 43.2 1.0
O A:ALA208 5.0 54.0 1.0

Chlorine binding site 2 out of 2 in 6exq

Go back to Chlorine Binding Sites List in 6exq
Chlorine binding site 2 out of 2 in the Crystal Structure of Rhodesain in Complex with A Macrolactam Inhibitor


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 Rhodesain in Complex with A Macrolactam Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:0.4
occ:1.00
CL1 B:C2W303 0.0 0.4 1.0
CBA B:C2W303 1.7 89.4 1.0
CD2 B:C2W303 2.6 88.0 1.0
CBD B:C2W303 2.7 89.6 1.0
OAW B:C2W303 3.0 84.3 1.0
CB B:ALA138 3.6 43.8 1.0
CD2 B:LEU67 3.7 48.8 1.0
CE B:MET68 3.7 37.5 1.0
CAO B:C2W303 3.7 76.9 1.0
SD B:MET68 3.8 37.9 1.0
O B:HOH447 3.9 24.1 1.0
CG B:C2W303 3.9 89.8 1.0
CAI B:C2W303 4.0 91.0 1.0
CA B:LEU67 4.4 41.3 1.0
CG B:LEU67 4.4 46.8 1.0
CD1 B:C2W303 4.5 89.9 1.0
N B:MET68 4.6 39.1 1.0
CB B:LEU67 4.6 45.0 1.0
CB B:ALA208 4.7 35.6 1.0
CA B:ALA138 4.9 41.8 1.0
O B:GLY66 5.0 41.4 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 12 13:39:15 2025

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