Chlorine in PDB 4yad: Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B)

The structure of Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B), PDB code: 4yad was solved by G.Poncet-Montange, W.Palmer, P.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.73 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.350, 36.950, 129.280, 90.00, 110.03, 90.00
R / Rfree (%)	17.6 / 20.8

The structure of Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B) also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B) (pdb code 4yad). 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 TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B), PDB code: 4yad:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B)


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 TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:73.7 occ:1.00 NH1 A:ARG970 3.8 25.2 1.0 NH2 A:ARG970 3.8 24.9 1.0 CZ A:ARG970 4.3 22.4 1.0 O A:HOH1272 4.8 33.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B)


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 TRIM24 Phd-Bromodomain Complexed with 2,4- Dimethoxy-N-(1-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-6-Yl)Benzene- 1-Sulfonamide (3B) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1105 b:64.4 occ:1.00 O B:HOH1245 3.5 49.2 1.0 NH2 B:ARG906 3.6 26.7 1.0 CB B:PRO902 3.7 18.8 1.0 NH1 B:ARG906 3.9 26.1 1.0 CG B:PRO902 4.1 19.7 1.0 CZ B:ARG906 4.2 27.0 1.0 O B:SER874 4.6 33.1 1.0

W.S.Palmer, G.Poncet-Montange, G.Liu, A.Petrocchi, N.Reyna, G.Subramanian, J.Theroff, A.Yau, M.Kost-Alimova, J.P.Bardenhagen, E.Leo, H.E.Shepard, T.N.Tieu, X.Shi, Y.Zhan, S.Zhao, M.C.Barton, G.Draetta, C.Toniatti, P.Jones, M.Geck Do, J.N.Andersen. Structure-Guided Design of Iacs-9571, A Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem. V. 59 1440 2016.
ISSN: ISSN 0022-2623
PubMed: 26061247
DOI: 10.1021/ACS.JMEDCHEM.5B00405