Chlorine in PDB 6g5p: Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine

The structure of Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine, PDB code: 6g5p was solved by R.P.H.Talon, T.Krojer, C.Tallant, G.Nunez-Alonso, M.Fairhead, A.Szykowska, P.Collins, N.M.Pearce, J.Ng, E.Maclean, N.Wright, A.Douangamath, J.Brandao-Neto, N.Burgess-Brown, K.Huber, S.Knapp, P.E.Brennan, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.59 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	127.855, 45.429, 83.715, 90.00, 101.77, 90.00
R / Rfree (%)	13.8 / 17.4

The structure of Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine (pdb code 6g5p). 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 Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine, PDB code: 6g5p:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine


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 Human SP100 in Complex with Bromodomain-Focused Fragment FM009493B 2,3-Dimethoxy-2,3-Dimethyl-2,3-Dihydro-1,4- Benzodioxin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:38.8 occ:0.76 O B:HOH1001 2.7 31.8 1.0 O B:HOH1044 2.8 30.3 1.0 ND1 B:HIS844 2.8 19.2 1.0 CE1 B:HIS844 3.7 19.3 1.0 CE2 B:TYR848 3.8 22.1 1.0 CG B:HIS844 3.8 17.6 1.0 CB B:HIS844 4.1 19.5 1.0 CE1 B:PHE795 4.1 19.9 1.0 O B:HOH1091 4.1 26.2 1.0 O B:PHE794 4.3 20.9 1.0 O B:HOH1066 4.3 35.8 1.0 CA B:HIS844 4.3 19.4 1.0 CD1 B:PHE795 4.4 19.1 1.0 O B:HOH1049 4.5 22.7 1.0 CD2 B:TYR848 4.5 20.7 1.0 OH B:TYR848 4.6 23.3 1.0 O B:HOH1141 4.6 23.1 1.0 CB B:PRO799 4.7 31.8 1.0 OH B:TYR801 4.7 40.2 1.0 CZ B:TYR848 4.7 20.9 1.0 CE1 B:TYR801 4.9 35.9 1.0 NE2 B:HIS844 4.9 19.8 1.0 CD2 B:HIS844 5.0 20.1 1.0

R.P.H.Talon, D.Bowkett, C.Tallant, C.Schofield, F.Von Delft, S.Knapp, G.Bruton, P.E.Brennan. Identifying Small Molecule Binding Sites For Epigenetic Proteins at Domain-Domain Interfaces Biorxiv 2018.
DOI: 10.1101/283069