Manganese in PDB 5a80: Crystal Structure of Human JMJD2A in Complex with Compound 40

The structure of Crystal Structure of Human JMJD2A in Complex with Compound 40, PDB code: 5a80 was solved by R.Nowak, S.Velupillai, T.Krojer, C.Gileadi, C.Johansson, M.Korczynska, D.D.Le, N.Younger, E.Gregori-Puigjane, A.Tumber, E.Iwasa, S.B.Pollock, I.Ortiz Torres, J.Kopec, C.Tallant, S.Froese, F.Von Delft, C.H.Arrowsmith, C.Bountra, A.Edwards, B.K.Shoichet, D.G.Fujimori, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.44 / 2.28
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	101.810, 149.190, 57.240, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.9

The structure of Crystal Structure of Human JMJD2A in Complex with Compound 40 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Manganese atom in the Crystal Structure of Human JMJD2A in Complex with Compound 40 (pdb code 5a80). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Human JMJD2A in Complex with Compound 40, PDB code: 5a80:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Human JMJD2A in Complex with Compound 40


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Human JMJD2A in Complex with Compound 40 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1356 b:35.2 occ:1.00 O3 A:9CJ1357 1.9 39.4 0.8 OE2 A:GLU190 2.0 39.1 1.0 NE2 A:HIS276 2.1 35.1 1.0 NE2 A:HIS188 2.2 38.4 1.0 N1 A:9CJ1357 2.2 37.4 0.8 O A:HOH2034 2.3 42.2 1.0 CE1 A:HIS276 2.9 37.4 1.0 C18 A:9CJ1357 2.9 41.2 0.8 C11 A:9CJ1357 3.0 45.6 0.8 CE1 A:HIS188 3.0 41.1 1.0 CD A:GLU190 3.1 35.6 1.0 CD2 A:HIS188 3.2 39.7 1.0 CD2 A:HIS276 3.2 31.3 1.0 C14 A:9CJ1357 3.3 43.6 0.8 C12 A:9CJ1357 3.6 51.1 0.8 OE1 A:GLU190 3.6 40.0 1.0 C10 A:9CJ1357 4.0 45.4 0.8 ND1 A:HIS276 4.1 37.8 1.0 O A:HOH2038 4.1 50.0 1.0 ND1 A:HIS188 4.1 35.7 1.0 CG A:HIS276 4.2 36.4 1.0 CG A:HIS188 4.3 35.1 1.0 C17 A:9CJ1357 4.3 47.5 0.8 CG A:GLU190 4.3 37.3 1.0 OG A:SER196 4.4 48.9 1.0 C15 A:9CJ1357 4.5 46.8 0.8 CB A:SER196 4.8 35.4 1.0 C16 A:9CJ1357 4.9 50.6 0.8 C13 A:9CJ1357 4.9 51.8 0.8

Manganese binding site 2 out of 2 in the Crystal Structure of Human JMJD2A in Complex with Compound 40


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Human JMJD2A in Complex with Compound 40 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1355 b:34.5 occ:1.00 O B:HOH2041 1.8 39.0 1.0 O3 B:9CJ1356 1.9 38.7 0.7 OE2 B:GLU190 2.0 35.9 1.0 N1 B:9CJ1356 2.1 36.9 0.7 NE2 B:HIS188 2.2 39.5 1.0 NE2 B:HIS276 2.3 33.8 1.0 C11 B:9CJ1356 2.8 44.9 0.7 CE1 B:HIS188 2.9 35.6 1.0 CE1 B:HIS276 2.9 37.0 1.0 C18 B:9CJ1356 3.0 33.5 0.7 CD B:GLU190 3.1 41.4 1.0 C14 B:9CJ1356 3.1 44.4 0.7 CD2 B:HIS188 3.3 37.4 1.0 C12 B:9CJ1356 3.3 47.1 0.7 CD2 B:HIS276 3.4 35.4 1.0 OE1 B:GLU190 3.5 40.0 1.0 C10 B:9CJ1356 3.9 46.5 0.7 ND1 B:HIS188 4.1 34.3 1.0 ND1 B:HIS276 4.2 34.4 1.0 CG B:HIS188 4.3 34.4 1.0 CG B:GLU190 4.4 37.0 1.0 C17 B:9CJ1356 4.4 39.6 0.7 C15 B:9CJ1356 4.4 43.4 0.7 CG B:HIS276 4.4 35.7 1.0 OG B:SER196 4.4 49.5 1.0 C13 B:9CJ1356 4.6 50.9 0.7 C16 B:9CJ1356 4.9 43.3 0.7

M.Korczynska, D.D.Le, N.Younger, E.Gregori-Puigjane, A.Tumber, T.Krojer, S.Velupillai, C.Gileadi, R.P.Nowak, E.Iwasa, S.B.Pollock, I.Ortiz Torres, U.Oppermann, B.K.Shoichet, D.G.Fujimori. Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem. V. 59 1580 2016.
ISSN: ISSN 0022-2623
PubMed: 26699912
DOI: 10.1021/ACS.JMEDCHEM.5B01527