Nickel in PDB 5v9p: Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A

The structure of Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A, PDB code: 5v9p was solved by J.R.Kiefer, J.Liang, M.Vinogradova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.16 / 3.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	158.949, 158.949, 90.594, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 24.8

The structure of Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Bromine	(Br)	1 atom

The binding sites of Nickel atom in the Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A (pdb code 5v9p). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A, PDB code: 5v9p:

Nickel binding site 1 out of 1 in the Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Pyrrolidine Amide Inhibitor [(3S)-3-(4-Bromo-1H- Pyrazol-1-Yl)Pyrrolidin-1-Yl][3-(Propan-2-Yl)-1H-Pyrazol-5- Yl]Methanone (Compound 35) in Complex with KDM5A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni901 b:13.3 occ:1.00 H8 A:90S904 1.2 50.5 1.0 OE2 A:GLU485 1.9 15.6 1.0 N7 A:90S904 2.0 42.0 1.0 NE2 A:HIS483 2.0 17.8 1.0 NE2 A:HIS571 2.1 20.2 1.0 O11 A:90S904 2.1 33.6 1.0 C6 A:90S904 2.7 16.0 1.0 C10 A:90S904 2.8 10.5 1.0 CE1 A:HIS483 2.9 20.1 1.0 CE1 A:HIS571 3.0 19.8 1.0 N9 A:90S904 3.0 49.4 1.0 CD A:GLU485 3.1 15.5 1.0 HE1 A:HIS571 3.1 23.8 1.0 CD2 A:HIS483 3.1 16.3 1.0 HE1 A:HIS483 3.1 24.1 1.0 CD2 A:HIS571 3.2 15.7 1.0 HD2 A:HIS483 3.3 19.6 1.0 HD2 A:HIS571 3.5 18.8 1.0 OE1 A:GLU485 3.7 15.2 1.0 C5 A:90S904 3.9 29.8 1.0 HB2 A:SER491 4.0 37.4 1.0 C4 A:90S904 4.0 17.2 1.0 ND1 A:HIS483 4.1 16.8 1.0 N12 A:90S904 4.1 32.0 1.0 ND1 A:HIS571 4.1 14.4 1.0 HB3 A:SER491 4.1 37.4 1.0 HG2 A:GLU485 4.2 18.9 1.0 CG A:HIS483 4.2 16.8 1.0 CG A:GLU485 4.2 15.7 1.0 OG A:SER491 4.3 56.7 1.0 CG A:HIS571 4.3 13.9 1.0 HD21 A:ASN493 4.3 43.5 1.0 CB A:SER491 4.3 31.1 1.0 HG1 A:THR565 4.4 26.4 1.0 HG21 A:THR565 4.5 49.2 1.0 HG3 A:GLU485 4.6 18.9 1.0 HZ3 A:TRP503 4.7 26.1 1.0 C13 A:90S904 4.7 43.5 1.0 HG A:SER491 4.8 68.0 1.0 HD1 A:HIS483 4.8 20.2 1.0 HD1 A:HIS571 4.9 17.2 1.0 O A:HOH1006 4.9 20.5 1.0

J.Liang, S.Labadie, B.Zhang, D.F.Ortwine, S.Patel, M.Vinogradova, J.R.Kiefer, T.Mauer, V.S.Gehling, J.C.Harmange, R.Cummings, T.Lai, J.Liao, X.Zheng, Y.Liu, A.Gustafson, E.Van Der Porten, W.Mao, B.M.Liederer, G.Deshmukh, L.An, Y.Ran, M.Classon, P.Trojer, P.S.Dragovich, L.Murray. From A Novel Hts Hit to Potent, Selective, and Orally Bioavailable KDM5 Inhibitors. Bioorg. Med. Chem. Lett. V. 27 2974 2017.
ISSN: ESSN 1464-3405
PubMed: 28512031
DOI: 10.1016/J.BMCL.2017.05.016