Fluorine in PDB 6h4o: Crystal Structure of Human KDM4A in Complex with Compound 18A

The structure of Crystal Structure of Human KDM4A in Complex with Compound 18A, PDB code: 6h4o was solved by Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.95 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.516, 101.374, 142.544, 90.00, 99.50, 90.00
R / Rfree (%)	16.9 / 20.3

The structure of Crystal Structure of Human KDM4A in Complex with Compound 18A also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	8 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human KDM4A in Complex with Compound 18A (pdb code 6h4o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human KDM4A in Complex with Compound 18A, PDB code: 6h4o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human KDM4A in Complex with Compound 18A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human KDM4A in Complex with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:93.3 occ:0.80 F C:FQH403 0.0 93.3 0.8 C C:FQH403 1.3 93.3 0.8 F1 C:FQH403 2.1 93.6 0.8 F2 C:FQH403 2.1 96.4 0.8 C1 C:FQH403 2.3 89.0 0.8 C2 C:FQH403 2.9 85.9 0.8 C6 C:FQH403 3.5 86.7 0.8 C3 C:FQH403 4.2 82.8 0.8 C5 C:FQH403 4.6 85.2 0.8 C4 C:FQH403 4.9 84.5 0.8 OH C:TYR175 4.9 85.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human KDM4A in Complex with Compound 18A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human KDM4A in Complex with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:93.6 occ:0.80 F1 C:FQH403 0.0 93.6 0.8 C C:FQH403 1.3 93.3 0.8 F2 C:FQH403 2.1 96.4 0.8 F C:FQH403 2.1 93.3 0.8 C1 C:FQH403 2.3 89.0 0.8 C2 C:FQH403 3.0 85.9 0.8 C6 C:FQH403 3.3 86.7 0.8 OH C:TYR175 3.6 85.5 1.0 C3 C:FQH403 4.3 82.8 0.8 C5 C:FQH403 4.5 85.2 0.8 CB C:GLU169 4.8 85.9 1.0 C4 C:FQH403 4.9 84.5 0.8 CZ C:TYR175 4.9 78.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human KDM4A in Complex with Compound 18A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human KDM4A in Complex with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:96.4 occ:0.80 F2 C:FQH403 0.0 96.4 0.8 C C:FQH403 1.3 93.3 0.8 F1 C:FQH403 2.1 93.6 0.8 F C:FQH403 2.1 93.3 0.8 C1 C:FQH403 2.3 89.0 0.8 C6 C:FQH403 2.7 86.7 0.8 C2 C:FQH403 3.6 85.9 0.8 C5 C:FQH403 4.1 85.2 0.8 C3 C:FQH403 4.8 82.8 0.8 C4 C:FQH403 4.9 84.5 0.8

Y.V.Le Bihan, R.M.Lanigan, B.Atrash, M.G.Mclaughlin, S.Velupillai, A.G.Malcolm, K.S.England, G.F.Ruda, N.Y.Mok, A.Tumber, K.Tomlin, H.Saville, E.Shehu, C.Mcandrew, L.Carmichael, J.M.Bennett, F.Jeganathan, P.Eve, A.Donovan, A.Hayes, F.Wood, F.I.Raynaud, O.Fedorov, P.E.Brennan, R.Burke, R.L.M.Van Montfort, O.W.Rossanese, J.Blagg, V.Bavetsias. C8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-Ones: Studies Towards the Identification of Potent, Cell Penetrant Jumonji C Domain Containing Histone Lysine Demethylase 4 Subfamily (KDM4) Inhibitors, Compound Profiling in Cell-Based Target Engagement Assays. Eur.J.Med.Chem. V. 177 316 2019.
ISSN: ISSN 0223-5234
PubMed: 31158747
DOI: 10.1016/J.EJMECH.2019.05.041