Chlorine in PDB 7rwq: Crystal Structure of Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One

The structure of Crystal Structure of Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One, PDB code: 7rwq was solved by H.Zahid, C.Buchholz, J.A.Johnson, K.Shi, H.Aihara, W.C.K.Pomerantz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.54 / 1.90
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	27.18, 66.346, 71.216, 90, 90, 90
R / Rfree (%)	19.9 / 21.9

The structure of Crystal Structure of Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One (pdb code 7rwq). 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 Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One, PDB code: 7rwq:

Chlorine binding site 1 out of 1 in the Crystal Structure of Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One


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 Bptf Bromodomain in Complex with 4-Chloro-2- Methyl-5-[(1,2,3,4-Tetrahydroisoquinolin-6-Yl)Amino]Pyridazin-3(2H)- One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:17.8 occ:1.00 CL18 A:7XE3001 0.0 17.8 1.0 C17 A:7XE3001 1.8 13.5 1.0 C19 A:7XE3001 2.8 11.2 1.0 C05 A:7XE3001 2.8 15.6 1.0 O20 A:7XE3001 3.0 13.1 1.0 N06 A:7XE3001 3.1 15.0 1.0 CE1 A:PHE2826 3.4 12.2 1.0 O A:PRO2825 3.5 12.0 1.0 CD1 A:PHE2826 3.7 11.4 1.0 CB A:PRO2825 3.7 13.0 1.0 O A:HOH3118 3.8 13.4 1.0 N02 A:7XE3001 4.0 19.9 1.0 C04 A:7XE3001 4.1 17.8 1.0 O A:HOH3123 4.1 17.3 1.0 C A:PRO2825 4.1 14.6 1.0 SG A:CYS2877 4.3 15.9 1.0 CB A:PHE2887 4.3 13.5 1.0 O A:HOH3151 4.3 15.4 1.0 CG2 A:VAL2830 4.3 16.6 1.0 CG A:PHE2887 4.4 14.0 1.0 CZ A:PHE2826 4.4 16.4 1.0 CA A:PRO2825 4.5 12.9 1.0 CD1 A:PHE2887 4.5 14.3 1.0 N03 A:7XE3001 4.5 18.8 1.0 C07 A:7XE3001 4.5 21.8 1.0 O A:HOH3124 4.7 16.1 1.0 CG A:PHE2826 4.8 10.8 1.0 CB A:CYS2877 4.9 11.4 1.0 CD2 A:PHE2887 4.9 14.3 1.0 N A:PHE2826 5.0 11.4 1.0

H.Zahid, C.R.Buchholz, M.Singh, M.F.Ciccone, A.Chan, S.Nithianantham, K.Shi, H.Aihara, M.Fischer, E.Schonbrunn, C.O.Dos Santos, J.W.Landry, W.C.K.Pomerantz. New Design Rules For Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (Nurf) Via Bptf Bromodomain Inhibition. J.Med.Chem. V. 64 13902 2021.
ISSN: ISSN 0022-2623
PubMed: 34515477
DOI: 10.1021/ACS.JMEDCHEM.1C01294