Chlorine in PDB 6s56: Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide

Enzymatic activity of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide

All present enzymatic activity of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide:
3.6.1.3;

Protein crystallography data

The structure of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide, PDB code: 6s56 was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	37.57 / 2.01
*Space group*	P 6₅ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	79.730, 79.730, 134.320, 90.00, 90.00, 120.00
*R / R_free (%)*	22 / 27.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide (pdb code 6s56). 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 ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide, PDB code: 6s56:

Chlorine binding site 1 out of 1 in 6s56

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Chlorine Binding Sites List in 6s56

Chlorine binding site 1 out of 1 in the Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide

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 ATAD2 Bromodomain in Complex with N-(4- Chloro-3-(N,N-Dimethylsulfamoyl)Phenyl)-2-(2,5-Dioxo-3',4'-Dihydro- 2'H-Spiro[Imidazolidine-4,1'-Naphthalen]-1-Yl)Acetamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1205 b:54.1 occ:1.00	CL1	A:KVZ1205	0.0	54.1	1.0
	C55	A:KVZ1205	1.7	49.2	1.0
	C53	A:KVZ1205	2.7	48.6	1.0
	C13	A:KVZ1205	2.8	48.1	1.0
	S10	A:KVZ1205	3.3	68.5	1.0
	O11	A:KVZ1205	3.3	61.7	1.0
	O	A:ILE1056	3.4	31.6	1.0
	O12	A:KVZ1205	3.5	75.6	1.0
	OH	A:TYR1021	3.6	52.3	1.0
	O	A:HOH1308	3.8	36.7	1.0
	CB	A:ALA1060	3.9	34.4	1.0
	N	A:ALA1060	3.9	30.2	1.0
	CG2	A:ILE1056	3.9	29.3	1.0
	C51	A:KVZ1205	4.0	52.7	1.0
	C14	A:KVZ1205	4.0	52.5	1.0
	CD1	A:PHE1009	4.0	28.7	1.0
	CA	A:ALA1060	4.1	30.9	1.0
	CB	A:ASN1059	4.1	29.6	1.0
	O	A:MET1029	4.2	31.7	1.0
	CE1	A:PHE1009	4.4	27.7	1.0
	C	A:ILE1056	4.4	30.2	1.0
	C16	A:KVZ1205	4.5	51.0	1.0
	CA	A:ILE1056	4.6	30.1	1.0
	C	A:ASN1059	4.6	30.9	1.0
	CZ	A:TYR1021	4.8	55.5	1.0
	CB	A:ILE1056	4.9	30.8	1.0
	N05	A:KVZ1205	4.9	66.0	1.0

Reference:

P.Bamborough, C.W.Chung, E.H.Demont, A.M.Bridges, P.D.Craggs, D.P.Dixon, P.Francis, R.C.Furze, P.Grandi, E.J.Jones, B.Karamshi, K.Locke, S.C.C.Lucas, A.M.Michon, D.J.Mitchell, P.Pogany, R.K.Prinjha, C.Rau, A.M.Roa, A.D.Roberts, R.J.Sheppard, R.J.Watson. A Qualified Success: Discovery of A New Series of ATAD2 Bromodomain Inhibitors with A Novel Binding Mode Using High-Throughput Screening and Hit Qualification. J.Med.Chem. V. 62 7506 2019.
ISSN: ISSN 0022-2623
PubMed: 31398032
DOI: 10.1021/ACS.JMEDCHEM.9B00673

Page generated: Mon Jul 29 14:47:30 2024

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