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Chlorine in PDB 5ml0: Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One

Enzymatic activity of Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One

All present enzymatic activity of Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One:
2.3.1.48;

Protein crystallography data

The structure of Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5ml0 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) 30.39 / 1.64
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 93.481, 93.481, 32.783, 90.00, 90.00, 120.00
R / Rfree (%) 17.9 / 22.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One (pdb code 5ml0). 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 Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5ml0:

Chlorine binding site 1 out of 1 in 5ml0

Go back to Chlorine Binding Sites List in 5ml0
Chlorine binding site 1 out of 1 in the Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-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 Bromodomain of Mouse Pcaf with (R)-4-Chloro-2-Methyl-5-((1- Methylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:11.9
occ:1.00
 CL1 A:P2L901 0.0 11.9 1.0
C33 A:P2L901 1.7 12.4 1.0
C31 A:P2L901 2.7 13.2 1.0
C22 A:P2L901 2.7 12.5 1.0
O32 A:P2L901 3.0 13.1 1.0
N20 A:P2L901 3.0 11.8 1.0
O A:PRO746 3.4 10.2 1.0
CE1 A:PHE747 3.5 10.9 1.0
CD1 A:PHE747 3.7 10.9 1.0
CB A:PRO746 3.7 10.8 1.0
O A:HOH1041 3.9 11.8 1.0
N26 A:P2L901 3.9 14.1 1.0
C A:PRO746 4.0 10.2 1.0
C23 A:P2L901 4.0 12.7 1.0
SG A:CYS798 4.1 12.2 1.0
O A:HOH1012 4.1 13.2 1.0
CG A:TYR808 4.2 14.5 1.0
CB A:TYR808 4.4 14.4 1.0
CD2 A:TYR808 4.4 14.7 1.0
CA A:PRO746 4.4 10.9 1.0
CZ A:PHE747 4.5 10.7 1.0
O A:HOH1029 4.5 12.8 1.0
N25 A:P2L901 4.5 13.4 1.0
C15 A:P2L901 4.5 11.6 1.0
CD1 A:TYR808 4.5 14.3 1.0
O A:HOH1062 4.6 11.0 1.0
CB A:CYS798 4.7 12.3 1.0
CG2 A:VAL751 4.7 15.7 1.0
CG A:PHE747 4.8 10.8 1.0
N A:PHE747 4.8 10.7 1.0
CE2 A:TYR808 4.9 15.6 1.0
CE1 A:TYR808 5.0 14.6 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: Fri Jul 26 12:46:34 2024

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