Bromine in PDB 6eg2: Crystal Structure of Human Brm in Complex with Compound 16

The structure of Crystal Structure of Human Brm in Complex with Compound 16, PDB code: 6eg2 was solved by X.Zhu, R.Kulathila, T.Hu, X.Xie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	96.73 / 2.98
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	136.790, 136.790, 120.690, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 30.4

The structure of Crystal Structure of Human Brm in Complex with Compound 16 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Human Brm in Complex with Compound 16 (pdb code 6eg2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Brm in Complex with Compound 16, PDB code: 6eg2:

Bromine binding site 1 out of 1 in the Crystal Structure of Human Brm in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Brm in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:0.6 occ:1.00 BR2 A:J7J1001 0.0 0.6 1.0 C13 A:J7J1001 1.9 0.7 1.0 C12 A:J7J1001 2.9 0.3 1.0 C14 A:J7J1001 2.9 0.5 1.0 C17 A:J7J1001 3.2 0.3 1.0 N16 A:J7J1001 3.5 99.6 1.0 CG A:GLU852 3.7 85.1 1.0 C18 A:J7J1001 3.8 98.9 1.0 CD1 A:LEU878 3.8 61.2 1.0 CG1 A:VAL850 4.0 68.7 1.0 N11 A:J7J1001 4.0 0.9 1.0 CD2 A:HIS859 4.0 0.3 1.0 NE2 A:HIS859 4.2 0.1 1.0 CD A:GLU852 4.3 97.6 1.0 S15 A:J7J1001 4.4 0.8 1.0 OH A:TYR830 4.5 89.0 1.0 OE1 A:GLU852 4.5 92.5 1.0 CG A:HIS859 4.5 0.9 1.0 CE2 A:TYR830 4.6 86.9 1.0 CE1 A:HIS859 4.7 0.9 1.0 C19 A:J7J1001 4.8 95.0 1.0 C9 A:J7J1001 4.8 97.4 1.0 CD2 A:LEU878 4.9 65.0 1.0 ND1 A:HIS859 4.9 0.6 1.0 CG A:LEU878 5.0 62.5 1.0 CB A:VAL850 5.0 69.3 1.0 CB A:GLU852 5.0 77.7 1.0 C24 A:J7J1001 5.0 93.2 1.0

J.P.N.Papillon, K.Nakajima, C.D.Adair, J.Hempel, A.O.Jouk, R.G.Karki, S.Mathieu, H.Mobitz, R.Ntaganda, T.Smith, M.Visser, S.E.Hill, F.K.Hurtado, G.Chenail, H.C.Bhang, A.Bric, K.Xiang, G.Bushold, T.Gilbert, A.Vattay, J.Dooley, E.A.Costa, I.Park, A.Li, D.Farley, E.Lounkine, Q.K.Yue, X.Xie, X.Zhu, R.Kulathila, D.King, T.Hu, K.Vulic, J.Cantwell, C.Luu, Z.Jagani. Discovery of Orally Active Inhibitors of Brahma Homolog (Brm)/SMARCA2 Atpase Activity For the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers. J. Med. Chem. V. 61 10155 2018.
ISSN: ISSN 1520-4804
PubMed: 30339381
DOI: 10.1021/ACS.JMEDCHEM.8B01318