Chlorine in PDB 5arf: SMYD2 in Complex with Small Molecule Inhibitor Compound-2

All present enzymatic activity of SMYD2 in Complex with Small Molecule Inhibitor Compound-2:
2.1.1.43;

The structure of SMYD2 in Complex with Small Molecule Inhibitor Compound-2, PDB code: 5arf was solved by R.C.Hillig, V.Badock, N.Barak, T.Stellfeld, E.Eggert, A.Ter Laak, J.Weiske, C.D.Christ, S.Koehr, D.Stoeckigt, J.Mowat, T.Mueller, A.E.Fernandez-Montalvan, I.V.Hartung, C.Stresemann, T.Brumby, H.Weinmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.59 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	130.493, 51.759, 69.568, 90.00, 90.00, 90.00
R / Rfree (%)	25.7 / 30.1

The structure of SMYD2 in Complex with Small Molecule Inhibitor Compound-2 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Zinc	(Zn)	3 atoms

The binding sites of Chlorine atom in the SMYD2 in Complex with Small Molecule Inhibitor Compound-2 (pdb code 5arf). 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 SMYD2 in Complex with Small Molecule Inhibitor Compound-2, PDB code: 5arf:

Chlorine binding site 1 out of 1 in the SMYD2 in Complex with Small Molecule Inhibitor Compound-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of SMYD2 in Complex with Small Molecule Inhibitor Compound-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:24.5 occ:1.00 CL1 A:I9H1001 0.0 24.5 1.0 CAR A:I9H1001 1.7 23.4 1.0 CAL A:I9H1001 2.6 22.6 1.0 CAM A:I9H1001 2.7 21.1 1.0 CE1 A:TYR240 3.4 38.0 1.0 O A:VAL202 3.5 35.0 1.0 CZ A:PHE184 3.6 25.8 1.0 O A:MET205 3.7 42.4 1.0 CG2 A:THR238 3.8 34.5 1.0 CAG A:I9H1001 3.9 18.1 1.0 CA A:ALA203 4.0 34.4 1.0 CD1 A:TYR240 4.0 36.1 1.0 CAH A:I9H1001 4.0 17.2 1.0 CE2 A:PHE184 4.0 24.3 1.0 CZ A:TYR240 4.1 40.6 1.0 OH A:TYR240 4.3 42.9 1.0 C A:VAL202 4.3 33.9 1.0 CAC A:I9H1001 4.5 12.6 1.0 N A:ALA203 4.5 33.5 1.0 C A:ALA203 4.6 38.5 1.0 CE A:SAM1002 4.6 26.9 1.0 O A:ALA203 4.6 39.9 1.0 C A:MET205 4.7 45.3 1.0 CE1 A:PHE184 4.7 25.1 1.0 CB A:MET205 4.8 42.5 1.0 CB A:ALA203 4.8 33.1 1.0 CG1 A:VAL202 4.8 29.1 1.0 N A:MET205 5.0 44.0 1.0

E.Eggert, R.C.Hillig, S.Kohr, D.Stockigt, J.Weiske, N.Barak, J.Mowat, T.Brumby, C.D.Christ, A.Ter Laak, T.Lang, A.E.Fernandez-Montalvan, V.Badock, H.Weinmann, I.V.Hartung, D.Barsyte-Lovejoy, M.Szewczyk, S.Kennedy, F.Li, M.Vedadi, P.J.Brown, V.Santhakumar, C.H.Arrowsmith, T.Stellfeld, C.Stresemann. Discovery and Characterization of A Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) For the Protein Lysine Methyltransferase SMYD2. J.Med.Chem. V. 59 4578 2016.
ISSN: ISSN 0022-2623
PubMed: 27075367
DOI: 10.1021/ACS.JMEDCHEM.5B01890