Chlorine in PDB 5mkx: 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One

All present enzymatic activity of 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One:
2.3.1.48;

The structure of 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One, PDB code: 5mkx 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)	32.65 / 1.68
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	99.264, 99.264, 100.378, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 20.6

The binding sites of Chlorine atom in the 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One (pdb code 5mkx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One, PDB code: 5mkx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)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 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:17.8 occ:1.00 CL1 A:82I901 0.0 17.8 1.0 C18 A:82I901 1.7 17.4 1.0 C16 A:82I901 2.7 17.9 1.0 C07 A:82I901 2.7 16.7 1.0 O17 A:82I901 3.0 19.1 1.0 N05 A:82I901 3.0 16.4 1.0 O A:PRO747 3.4 17.7 1.0 O A:HOH1020 3.6 17.2 1.0 CE1 A:PHE748 3.7 17.3 1.0 CD1 A:PHE748 3.8 17.1 1.0 O A:HOH1071 3.8 18.9 1.0 CB A:PRO747 3.9 17.5 1.0 N11 A:82I901 3.9 17.3 1.0 O A:HOH1036 4.0 17.1 1.0 CG2 A:VAL752 4.0 19.4 1.0 C08 A:82I901 4.0 16.3 1.0 C A:PRO747 4.1 18.1 1.0 CD1 A:TYR809 4.5 21.6 1.0 C01 A:82I901 4.5 16.7 1.0 N10 A:82I901 4.5 16.9 1.0 O A:HOH1011 4.5 23.8 1.0 CA A:PRO747 4.5 17.8 1.0 CG A:TYR809 4.5 20.2 1.0 SG A:CYS799 4.7 21.3 1.0 CZ A:PHE748 4.7 16.9 1.0 CB A:TYR809 4.8 19.4 1.0 CE1 A:TYR809 4.8 22.9 1.0 N A:PHE748 4.9 17.5 1.0 CG A:PHE748 4.9 17.6 1.0 CD2 A:TYR809 4.9 23.5 1.0

Chlorine binding site 2 out of 2 in the 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.68A Structure Pcaf Bromodomain with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:22.3 occ:1.00 CL1 B:82I901 0.0 22.3 1.0 C18 B:82I901 1.7 23.1 1.0 C07 B:82I901 2.7 22.9 1.0 C16 B:82I901 2.7 24.8 1.0 O17 B:82I901 3.0 24.4 1.0 N05 B:82I901 3.0 24.1 1.0 O B:PRO747 3.4 20.8 1.0 O B:HOH1026 3.7 19.8 1.0 CE1 B:PHE748 3.7 21.1 1.0 CD1 B:PHE748 3.7 20.7 1.0 O B:HOH1008 3.8 19.7 1.0 CB B:PRO747 3.9 19.5 1.0 N11 B:82I901 3.9 25.1 1.0 C B:PRO747 4.0 19.9 1.0 C08 B:82I901 4.0 25.1 1.0 CG2 B:VAL752 4.3 24.2 1.0 SG B:CYS799 4.3 22.1 1.0 CG B:TYR809 4.4 25.3 1.0 C01 B:82I901 4.4 25.0 1.0 CA B:PRO747 4.5 20.0 1.0 N10 B:82I901 4.5 27.8 1.0 O B:HOH1025 4.5 20.3 1.0 CD1 B:TYR809 4.5 25.6 1.0 CB B:TYR809 4.7 23.3 1.0 O B:HOH1021 4.7 18.2 1.0 CZ B:PHE748 4.7 20.2 1.0 N B:PHE748 4.8 20.7 1.0 CD2 B:TYR809 4.8 27.2 1.0 CB B:CYS799 4.8 20.2 1.0 CG B:PHE748 4.8 19.9 1.0 CE1 B:TYR809 4.9 27.2 1.0 CA B:PHE748 5.0 20.4 1.0 ND2 B:ASN803 5.0 24.0 1.0

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