Iron in PDB 5fp7: Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid

The structure of Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid, PDB code: 5fp7 was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.52 / 2.00
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.410, 71.410, 150.590, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.7

The structure of Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid (pdb code 5fp7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid, PDB code: 5fp7:

Iron binding site 1 out of 1 in the Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human KDM4D in Complex with 3-4-Methylthiophen-2- Yl Methylaminopyridine-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe360 b:22.8 occ:1.00 N1 A:YC81344 2.1 27.1 1.0 OE2 A:GLU194 2.1 18.7 1.0 NE2 A:HIS280 2.2 14.4 1.0 O A:HOH2312 2.2 25.8 1.0 NE2 A:HIS192 2.2 15.9 1.0 O A:HOH2317 2.2 24.5 1.0 C5 A:YC81344 3.0 30.1 1.0 C4 A:YC81344 3.0 28.8 1.0 CE1 A:HIS192 3.1 16.8 1.0 CE1 A:HIS280 3.1 13.9 1.0 CD A:GLU194 3.1 17.7 1.0 CD2 A:HIS280 3.2 13.7 1.0 CD2 A:HIS192 3.3 16.6 1.0 OE1 A:GLU194 3.5 17.7 1.0 O A:HOH2454 3.8 40.2 1.0 ND1 A:HIS192 4.2 16.6 1.0 ND1 A:HIS280 4.2 14.0 1.0 C6 A:YC81344 4.3 31.6 1.0 CG A:HIS280 4.3 13.9 1.0 C3 A:YC81344 4.4 30.5 1.0 CG A:HIS192 4.4 16.5 1.0 CG A:GLU194 4.5 17.4 1.0 OG A:SER200 4.5 20.4 1.0 O A:HOH2319 4.5 43.4 1.0 O A:HOH2328 4.8 36.1 1.0 C2 A:YC81344 4.9 31.0 1.0 CB A:SER200 5.0 18.1 1.0

S.M.Westaway, A.G.Preston, M.D.Barker, F.Brown, J.A.Brown, M.Campbell, C.W.Chung, G.Drewes, R.Eagle, N.Garton, L.Gordon, C.Haslam, T.G.Hayhow, P.G.Humphreys, G.Joberty, R.Katso, L.Kruidenier, M.Leveridge, M.Pemberton, I.Rioja, G.A.Seal, T.Shipley, O.Singh, C.J.Suckling, J.Taylor, P.Thomas, D.M.Wilson, K.Lee, R.K.Prinjha. Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives. J. Med. Chem. V. 59 1370 2016.
ISSN: ISSN 1520-4804
PubMed: 26771203
DOI: 10.1021/ACS.JMEDCHEM.5B01538