Manganese in PDB 5a7s: Crystal Structure of Human JMJD2A in Complex with Compound 44

All present enzymatic activity of Crystal Structure of Human JMJD2A in Complex with Compound 44:
1.14.11.27;

The structure of Crystal Structure of Human JMJD2A in Complex with Compound 44, PDB code: 5a7s 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)	31.19 / 2.20
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.070, 100.760, 149.000, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.8

The structure of Crystal Structure of Human JMJD2A in Complex with Compound 44 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 44 (pdb code 5a7s). 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 44, PDB code: 5a7s:
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 44


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 44 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1355 b:28.9 occ:1.00 N1 A:S2X1364 2.0 35.7 0.9 OE2 A:GLU190 2.1 29.7 1.0 O2 A:S2X1364 2.1 35.8 0.9 O A:HOH2114 2.1 27.4 1.0 NE2 A:HIS188 2.2 30.2 1.0 NE2 A:HIS276 2.3 30.4 1.0 C12 A:S2X1364 2.9 29.3 0.9 C5 A:S2X1364 2.9 45.5 0.9 CE1 A:HIS188 3.0 39.0 1.0 C8 A:S2X1364 3.1 44.7 0.9 CD A:GLU190 3.1 34.2 1.0 CE1 A:HIS276 3.2 32.5 1.0 CD2 A:HIS276 3.3 28.2 1.0 C6 A:S2X1364 3.3 48.1 0.9 CD2 A:HIS188 3.3 38.1 1.0 OE1 A:GLU190 3.5 30.9 1.0 C4 A:S2X1364 4.1 39.0 0.9 ND1 A:HIS188 4.2 36.0 1.0 C11 A:S2X1364 4.2 34.0 0.9 ND1 A:HIS276 4.3 31.3 1.0 O A:HOH2119 4.4 47.3 1.0 OG A:SER196 4.4 35.5 1.0 CG A:HIS188 4.4 31.1 1.0 C9 A:S2X1364 4.4 43.8 0.9 CG A:HIS276 4.4 31.6 1.0 CG A:GLU190 4.5 29.2 1.0 C7 A:S2X1364 4.6 38.6 0.9 C10 A:S2X1364 4.8 44.3 0.9 CG2 A:THR270 4.9 28.3 1.0 O2 A:EDO1357 4.9 59.4 1.0 C2 A:EDO1357 4.9 61.8 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Human JMJD2A in Complex with Compound 44


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 44 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1355 b:29.8 occ:1.00 O2 B:S2X1365 2.0 31.1 0.9 N1 B:S2X1365 2.1 27.5 0.9 OE2 B:GLU190 2.1 31.0 1.0 NE2 B:HIS276 2.2 28.6 1.0 NE2 B:HIS188 2.2 32.4 1.0 O B:HOH2113 2.2 30.9 1.0 C5 B:S2X1365 2.9 41.3 0.9 CE1 B:HIS188 2.9 35.6 1.0 C12 B:S2X1365 3.0 34.4 0.9 C8 B:S2X1365 3.1 36.4 0.9 CD2 B:HIS276 3.1 27.6 1.0 CE1 B:HIS276 3.1 31.1 1.0 CD B:GLU190 3.2 29.3 1.0 C6 B:S2X1365 3.2 40.9 0.9 CD2 B:HIS188 3.3 32.2 1.0 OE1 B:GLU190 3.6 30.5 1.0 C4 B:S2X1365 4.0 34.8 0.9 ND1 B:HIS188 4.1 28.9 1.0 O B:HOH2120 4.2 48.9 1.0 ND1 B:HIS276 4.2 29.3 1.0 OG B:SER196 4.3 31.8 1.0 CG B:HIS276 4.3 32.5 1.0 CG B:HIS188 4.3 32.1 1.0 C11 B:S2X1365 4.3 34.2 0.9 C9 B:S2X1365 4.4 40.1 0.9 O1 B:EDO1357 4.5 60.4 1.0 C7 B:S2X1365 4.5 37.3 0.9 CG B:GLU190 4.5 28.2 1.0 C10 B:S2X1365 4.9 42.4 0.9 CB B:SER196 4.9 28.6 1.0 CG2 B:THR270 5.0 33.2 1.0

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