Chlorine in PDB 5f6x: Crystal Structure of UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen)

The structure of Crystal Structure of UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen), PDB code: 5f6x was solved by G.T.Lountos, W.M.Hewitt, K.Zlotkowski, S.Dahlhauser, L.B.Saunders, D.Needle, J.E.Tropea, C.Zhan, G.Wei, B.Ma, R.Nussinov, J.S.Jr.Schneekloth, D.S.Waugh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.480, 35.558, 58.110, 90.00, 111.64, 90.00
R / Rfree (%)	17.4 / 19.3

The binding sites of Chlorine atom in the Crystal Structure of UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen) (pdb code 5f6x). 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 UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen), PDB code: 5f6x:

Chlorine binding site 1 out of 1 in the Crystal Structure of UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen)


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 UBC9 (K48/K49A/E54A) Complexed with Fragment 2 (Mercaptobenzoxazole From Cocktail Screen) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:10.0 occ:0.80 CLB A:5VM201 0.0 10.0 0.8 CAH A:5VM201 1.7 13.1 0.8 CAC A:5VM201 2.7 10.9 0.8 CAE A:5VM201 2.7 15.2 0.8 OE1 A:GLU78 3.4 15.0 0.5 CD A:GLU78 3.5 13.0 0.5 C A:LEU60 3.6 8.7 1.0 N A:ARG61 3.7 7.7 1.0 O A:LEU60 3.7 9.3 1.0 NH2 A:ARG61 3.7 15.2 1.0 CB A:ARG61 3.8 7.6 1.0 OE2 A:GLU78 3.8 13.1 0.5 CB A:GLU78 3.8 9.9 0.5 CA A:ARG61 3.9 7.2 1.0 CAJ A:5VM201 3.9 16.7 0.8 CAD A:5VM201 3.9 13.0 0.8 OE1 A:GLU78 3.9 13.4 0.5 CZ A:ARG61 4.0 12.7 1.0 CG A:GLU42 4.1 10.4 1.0 NE A:ARG61 4.1 10.6 1.0 N A:LEU60 4.1 8.7 1.0 CA A:LEU60 4.1 8.9 0.5 CG A:GLU78 4.2 11.3 0.5 CB A:GLU78 4.2 9.8 0.5 CA A:LEU60 4.3 8.4 0.5 CAK A:5VM201 4.4 16.4 0.8 CB A:GLU42 4.4 9.2 1.0 CA A:GLU42 4.4 8.7 1.0 CG A:GLU78 4.4 10.6 0.5 CG A:ARG61 4.5 8.0 1.0 CD A:GLU78 4.6 13.8 0.5 C A:LYS59 4.6 8.7 1.0 CB A:LYS59 4.6 10.2 1.0 O A:GLU78 4.7 10.2 0.5 N A:CYS43 4.8 8.1 1.0 NH1 A:ARG61 4.8 11.3 1.0 O A:HOH316 4.8 36.2 1.0 O A:CYS43 4.8 9.2 1.0 O A:GLU78 4.9 10.2 0.5 CD A:ARG61 4.9 10.1 1.0 CD A:GLU42 5.0 13.7 1.0

W.M.Hewitt, G.T.Lountos, K.Zlotkowski, S.D.Dahlhauser, L.B.Saunders, D.Needle, J.E.Tropea, C.Zhan, G.Wei, B.Ma, R.Nussinov, D.S.Waugh, J.S.Schneekloth. Insights Into the Allosteric Inhibition of the Sumo E2 Enzyme UBC9. Angew.Chem.Int.Ed.Engl. V. 55 5703 2016.
ISSN: ESSN 1521-3773
PubMed: 27038327
DOI: 10.1002/ANIE.201511351