Manganese in PDB 6dqd: Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid

The structure of Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid, PDB code: 6dqd was solved by J.R.Horton, X.Cheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.95 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.610, 61.899, 46.649, 90.00, 92.17, 90.00
R / Rfree (%)	18.9 / 21.7

The binding sites of Manganese atom in the Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid (pdb code 6dqd). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid, PDB code: 6dqd:

Manganese binding site 1 out of 1 in the Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Linked KDM5A Jmj Domain Bound to the Inhibitor N53 I.E. 2-(5-([1,1'- Biphenyl]-3-Yl)-4-(1-(2-(Piperidin-1-Yl)Ethoxy)Ethyl)-1H-Pyrazol-1- Yl)Isonicotinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn602 b:14.5 occ:1.00 O A:HOH748 2.0 18.7 1.0 OE1 A:GLU485 2.1 23.8 1.0 NE2 A:HIS571 2.2 14.6 1.0 NE2 A:HIS483 2.3 15.8 1.0 N06 A:H67601 2.3 21.3 1.0 N09 A:H67601 2.8 39.5 1.0 CE1 A:HIS571 3.1 14.6 1.0 CE1 A:HIS483 3.1 14.9 1.0 C07 A:H67601 3.1 27.1 1.0 N08 A:H67601 3.1 37.6 1.0 C05 A:H67601 3.2 21.0 1.0 CD A:GLU485 3.2 21.2 1.0 CD2 A:HIS571 3.3 13.7 1.0 CD2 A:HIS483 3.3 15.8 1.0 OE2 A:GLU485 3.7 22.2 1.0 C10 A:H67601 3.7 39.4 1.0 C23 A:H67601 4.1 40.9 1.0 ND1 A:HIS571 4.2 14.3 1.0 ND1 A:HIS483 4.3 14.9 1.0 C1 A:DMS605 4.3 70.2 1.0 OG A:SER491 4.4 16.9 1.0 CG A:HIS571 4.4 14.1 1.0 CG A:HIS483 4.4 15.6 1.0 C11 A:H67601 4.4 40.0 1.0 CG A:GLU485 4.5 21.3 1.0 C36 A:H67601 4.5 22.1 1.0 C04 A:H67601 4.5 20.1 1.0 CB A:SER491 4.8 16.5 1.0

J.R.Horton, X.Liu, C.B.Woodcock, J.Shanks, X.Zhang, G.Rai, B.Mott, D.J.Jansen, S.Kales, M.J.Henderson, K.Pohida, Y.Fang, X.Hu, A.Jadhav, D.Maloney, M.D.Hall, A.Simeonov, H.Fu, P.M.Vertino, X.Cheng. To Be Determined To Be Published.