Chlorine in PDB 4k6v: Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407

The structure of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407, PDB code: 4k6v was solved by T.Stehle, J.Bauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.96 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.320, 69.680, 74.780, 90.00, 94.43, 90.00
R / Rfree (%)	13.4 / 18.5

The structure of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407 also contains other interesting chemical elements:

Zinc	(Zn)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407 (pdb code 4k6v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407, PDB code: 4k6v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407


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 AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:67.9 occ:1.00 O A:HOH600 3.3 45.0 1.0 CA A:GLY263 3.6 33.5 1.0 N A:LYS264 3.7 35.3 1.0 N A:ALA265 3.7 34.4 1.0 CB A:ALA265 3.8 41.5 1.0 O A:HOH702 3.8 36.3 1.0 C A:GLY263 3.9 34.0 1.0 CA A:ALA265 4.4 39.1 1.0 CA A:LYS264 4.7 36.5 1.0 C A:LYS264 4.7 36.9 1.0 O A:GLY263 4.9 33.2 1.0 N A:GLY263 5.0 33.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407


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 AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:61.0 occ:1.00 CB B:LYS240 3.5 40.5 1.0 N B:LYS240 3.5 34.3 1.0 CA B:ASN238 3.5 32.0 1.0 CB B:ASN238 3.6 33.2 1.0 C B:ASN238 3.6 33.0 1.0 CA B:LYS240 4.0 33.9 1.0 N B:PRO239 4.0 34.9 1.0 O B:ASN238 4.1 30.4 1.0 CG1 B:ILE241 4.2 33.3 1.0 N B:ILE241 4.2 31.3 1.0 ND2 B:ASN238 4.3 39.3 1.0 CD B:PRO239 4.3 37.2 1.0 C B:LYS240 4.5 32.7 1.0 CG B:ASN238 4.5 37.4 1.0 C B:PRO239 4.6 33.2 1.0 CD1 B:ILE241 4.8 32.2 1.0 CA B:PRO239 4.8 32.9 1.0 N B:ASN238 4.9 30.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of AD37 Fiber Knob in Complex with Trivalent Sialic Acid Inhibitor ME0407 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl405 b:60.7 occ:1.00 NH1 C:ARG184 3.5 39.0 1.0 CD C:ARG184 3.8 41.2 1.0 CD C:LYS212 4.0 25.6 1.0 CB C:ARG184 4.2 29.7 1.0 CE1 C:PHE286 4.2 24.2 1.0 N C:THR183 4.4 41.1 1.0 N C:ARG184 4.4 32.4 1.0 CZ C:ARG184 4.5 42.8 1.0 CG C:ARG184 4.5 35.9 1.0 CZ C:PHE286 4.6 23.5 1.0 NE C:ARG184 4.6 47.3 1.0 CE C:LYS212 4.8 25.8 1.0 O C:HOH712 4.8 32.1 1.0 CB C:LYS212 4.9 23.9 1.0 CG C:LYS212 4.9 24.5 1.0 CA C:ARG184 5.0 30.3 1.0

R.Caraballo, M.Saleeb, J.Bauer, N.Chandra, R.J.Storm, L.Fraengsmyr, T.Stehle, N.Arnberg, M.Elofsson. Triazole Linker-Based Trivalent Sialic Acid Inhibitors of Adenovirus Type 37 Infection of Human Corneal Epithelial Cells To Be Published.