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Bromine in PDB 6s55: Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide

Enzymatic activity of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide

All present enzymatic activity of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide:
3.6.1.3;

Protein crystallography data

The structure of Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide, PDB code: 6s55 was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.67 / 2.09
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.664, 79.664, 137.341, 90.00, 90.00, 120.00
R / Rfree (%) 18.4 / 24.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide (pdb code 6s55). 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 ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide, PDB code: 6s55:

Bromine binding site 1 out of 1 in 6s55

Go back to Bromine Binding Sites List in 6s55
Bromine binding site 1 out of 1 in the Crystal Structure of Human ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide


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 ATAD2 Bromodomain in Complex with N-(4- Bromo-3-((3-Methylpiperidin-1-Yl)Sulfonyl)Phenyl)-2-(2,5- Dioxoimidazolidin-1-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1205

b:0.8
occ:1.00
 BR1 A:KW51205 0.0 0.8 1.0
C48 A:KW51205 1.9 96.9 1.0
C46 A:KW51205 2.8 74.6 1.0
C23 A:KW51205 2.9 81.2 1.0
O A:ILE1056 3.1 27.4 1.0
O22 A:KW51205 3.3 73.2 1.0
O A:HOH1371 3.3 25.0 1.0
S20 A:KW51205 3.4 74.4 1.0
O21 A:KW51205 3.6 78.5 1.0
OH A:TYR1021 3.7 39.9 1.0
CG2 A:ILE1056 3.8 27.3 1.0
N A:ALA1060 3.9 27.9 1.0
CB A:ASN1059 4.0 28.5 1.0
C A:ILE1056 4.0 25.8 1.0
O A:MET1029 4.0 28.1 1.0
CD1 A:PHE1009 4.0 31.1 1.0
CB A:ALA1060 4.0 28.4 1.0
CA A:ILE1056 4.1 25.3 1.0
C44 A:KW51205 4.1 67.9 1.0
C24 A:KW51205 4.2 73.3 1.0
CE1 A:PHE1009 4.2 32.2 1.0
CA A:ALA1060 4.2 28.1 1.0
C A:ASN1059 4.5 28.5 1.0
CB A:ILE1056 4.5 25.7 1.0
C26 A:KW51205 4.7 72.6 1.0
CA A:ASN1059 4.8 28.4 1.0
CZ A:TYR1021 4.9 43.3 1.0
ND2 A:ASN1059 4.9 27.8 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: Thu Jul 11 02:37:53 2024

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