Atomistry » Bromine » PDB 5l4h-5mqe » 5mlj
Atomistry »
  Bromine »
    PDB 5l4h-5mqe »
      5mlj »

Bromine in PDB 5mlj: Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One

Enzymatic activity of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One

All present enzymatic activity of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One:
2.3.1.48;

Protein crystallography data

The structure of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mlj was solved by C.-W.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.84 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.630, 74.000, 76.310, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 21.1

Bromine Binding Sites:

The binding sites of Bromine atom in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One (pdb code 5mlj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mlj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5mlj

Go back to Bromine Binding Sites List in 5mlj
Bromine binding site 1 out of 2 in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br902

b:15.0
occ:1.00
BR A:9ST902 0.0 15.0 1.0
C43 A:9ST902 1.9 13.3 1.0
C41 A:9ST902 2.8 12.8 1.0
C32 A:9ST902 2.8 13.5 1.0
O42 A:9ST902 3.0 12.8 1.0
N30 A:9ST902 3.1 13.4 1.0
O A:PRO752 3.4 9.7 1.0
CE1 A:PHE753 3.5 9.1 1.0
CD1 A:PHE753 3.6 9.2 1.0
CB A:PRO752 3.8 9.9 1.0
O A:HOH1062 3.9 11.5 1.0
C A:PRO752 4.0 9.8 1.0
O A:HOH1013 4.0 9.4 1.0
N36 A:9ST902 4.1 12.8 1.0
C33 A:9ST902 4.1 13.2 1.0
CG A:TYR814 4.3 15.2 1.0
CD1 A:TYR814 4.4 15.6 1.0
O A:HOH1069 4.4 10.4 1.0
CZ A:PHE753 4.5 9.2 1.0
CA A:PRO752 4.5 9.9 1.0
CD2 A:TYR814 4.5 16.0 1.0
CG2 A:VAL757 4.6 12.9 1.0
C09 A:9ST902 4.6 13.4 1.0
O A:HOH1070 4.6 11.4 1.0
CB A:TYR814 4.6 14.1 1.0
N35 A:9ST902 4.6 13.2 1.0
CG A:PHE753 4.7 9.5 1.0
SG A:CYS804 4.7 10.4 1.0
CE1 A:TYR814 4.8 16.8 1.0
N A:PHE753 4.8 9.7 1.0
CE2 A:TYR814 4.8 16.9 1.0
ND2 A:ASN808 4.9 11.7 1.0
CZ A:TYR814 5.0 17.5 1.0
CA A:PHE753 5.0 9.8 1.0

Bromine binding site 2 out of 2 in 5mlj

Go back to Bromine Binding Sites List in 5mlj
Bromine binding site 2 out of 2 in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br902

b:19.9
occ:1.00
BR B:9ST902 0.0 19.9 1.0
C43 B:9ST902 1.9 18.3 1.0
C41 B:9ST902 2.8 17.5 1.0
C32 B:9ST902 2.8 18.3 1.0
O42 B:9ST902 3.0 17.3 1.0
N30 B:9ST902 3.1 19.2 1.0
O B:PRO752 3.3 15.2 1.0
CE1 B:PHE753 3.7 12.1 1.0
CD1 B:PHE753 3.7 12.5 1.0
O B:HOH1058 3.8 15.4 1.0
CB B:PRO752 3.8 14.7 1.0
C B:PRO752 3.9 14.9 1.0
O B:HOH1004 4.1 12.0 1.0
N36 B:9ST902 4.1 17.1 1.0
C33 B:9ST902 4.2 17.9 1.0
CG B:TYR814 4.3 15.7 1.0
CD1 B:TYR814 4.3 16.4 1.0
CA B:PRO752 4.4 15.0 1.0
O B:HOH1036 4.4 13.5 1.0
CD2 B:TYR814 4.6 16.4 1.0
C09 B:9ST902 4.6 19.6 1.0
CB B:TYR814 4.6 14.6 1.0
CG2 B:VAL757 4.6 16.9 1.0
CZ B:PHE753 4.6 12.1 1.0
O B:HOH1066 4.6 15.8 1.0
N35 B:9ST902 4.7 18.2 1.0
CG B:PHE753 4.7 12.6 1.0
CE1 B:TYR814 4.7 17.5 1.0
N B:PHE753 4.7 14.3 1.0
ND2 B:ASN808 4.8 11.1 1.0
SG B:CYS804 4.8 10.3 1.0
CA B:PHE753 4.9 14.1 1.0
CE2 B:TYR814 4.9 17.5 1.0
CZ B:TYR814 5.0 18.4 1.0

Reference:

P.G.Humphreys, P.Bamborough, C.W.Chung, P.D.Craggs, L.Gordon, P.Grandi, T.G.Hayhow, J.Hussain, K.L.Jones, M.Lindon, A.M.Michon, J.F.Renaux, C.J.Suckling, D.F.Tough, R.K.Prinjha. Discovery of A Potent, Cell Penetrant, and Selective P300/Cbp-Associated Factor (Pcaf)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem. V. 60 695 2017.
ISSN: ISSN 1520-4804
PubMed: 28002667
DOI: 10.1021/ACS.JMEDCHEM.6B01566
Page generated: Sat Dec 12 02:27:56 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy