Chlorine in PDB 6hro: Crystal Structure of Ebolavirus Glycoprotein in Complex with Inhibitor 118A

The structure of Crystal Structure of Ebolavirus Glycoprotein in Complex with Inhibitor 118A, PDB code: 6hro was solved by J.Ren, Y.Zhao, D.I.Stuart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.76 / 2.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	115.120, 115.120, 308.860, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 21.2

The binding sites of Chlorine atom in the Crystal Structure of Ebolavirus Glycoprotein in Complex with Inhibitor 118A (pdb code 6hro). 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 Ebolavirus Glycoprotein in Complex with Inhibitor 118A, PDB code: 6hro:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ebolavirus Glycoprotein in Complex with Inhibitor 118A


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 Ebolavirus Glycoprotein in Complex with Inhibitor 118A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:0.7 occ:1.00 CL A:GKZ607 0.0 0.7 1.0 C29 A:GKZ607 1.8 0.6 1.0 C28 A:GKZ607 2.7 0.8 1.0 C30 A:GKZ607 2.7 0.1 1.0 CB B:LEU554 3.6 66.4 1.0 O B:LEU554 3.7 61.5 1.0 C31 A:GKZ607 4.0 0.2 1.0 CD1 A:LEU43 4.1 65.9 1.0 C27 A:GKZ607 4.1 0.7 1.0 CD2 A:LEU43 4.1 68.0 1.0 C B:LEU554 4.2 64.4 1.0 CB B:LEU558 4.2 66.2 1.0 CD2 B:LEU554 4.3 89.0 1.0 CD2 B:LEU558 4.3 83.8 1.0 CA B:LEU554 4.3 65.1 1.0 CD1 B:LEU558 4.3 72.3 1.0 CG B:LEU554 4.3 86.1 1.0 CD2 A:LEU184 4.5 71.8 1.0 CG B:LEU558 4.5 76.0 1.0 CG A:LEU43 4.6 70.1 1.0 CD1 B:LEU554 4.6 85.4 1.0 C26 A:GKZ607 4.6 0.5 1.0 CB A:LEU43 4.9 70.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ebolavirus Glycoprotein in Complex with Inhibitor 118A


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 Ebolavirus Glycoprotein in Complex with Inhibitor 118A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl709 b:77.2 occ:1.00 CL B:GKZ709 0.0 77.2 1.0 C29 B:GKZ709 1.8 86.1 1.0 C28 B:GKZ709 2.7 79.7 1.0 C30 B:GKZ709 2.8 75.4 1.0 O A:GLY67 3.1 59.8 1.0 CB A:VAL66 3.6 60.3 1.0 O A:ALA101 3.8 54.7 1.0 N A:GLY67 3.8 55.3 1.0 C A:GLY67 3.9 60.1 1.0 CA A:GLY102 3.9 52.6 1.0 C A:GLY102 4.0 53.8 1.0 CD1 A:LEU68 4.0 56.6 1.0 C31 B:GKZ709 4.1 65.4 1.0 C27 B:GKZ709 4.1 85.9 1.0 CD2 A:LEU68 4.1 59.6 1.0 CG2 A:VAL66 4.2 60.6 1.0 O A:GLY102 4.2 58.5 1.0 C A:ALA101 4.2 65.8 1.0 CG1 A:VAL66 4.3 62.4 1.0 N A:GLY102 4.3 53.1 1.0 N A:GLU103 4.4 57.9 1.0 CA A:VAL66 4.4 61.2 1.0 C A:VAL66 4.4 62.3 1.0 CD1 B:LEU515 4.5 76.4 1.0 CA A:GLY67 4.5 56.1 1.0 CD2 B:LEU515 4.5 75.4 1.0 C26 B:GKZ709 4.6 84.8 1.0 CG A:LEU68 4.6 63.9 1.0 N A:LEU68 4.6 59.8 1.0 CB A:GLU103 4.8 54.4 1.0 CA A:LEU68 4.9 61.5 1.0

F.Shaikh, Y.Zhao, L.Alvarez, M.Iliopoulou, C.Lohans, C.J.Schofield, S.Padilla-Parra, S.W.I.Siu, E.E.Fry, J.Ren, D.I.Stuart. Structure-Based in Silico Screening Identifies A Potent Ebolavirus Inhibitor From A Traditional Chinese Medicine Library. J.Med.Chem. V. 62 2928 2019.
ISSN: ISSN 0022-2623
PubMed: 30785281
DOI: 10.1021/ACS.JMEDCHEM.8B01328