Nickel in PDB 4cxy: Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21

The structure of Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21, PDB code: 4cxy was solved by D.W.Toh, L.Sun, J.Tan, Y.Chen, L.Z.M.Lau, W.Hong, E.C.Y.Woon, Y.G.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.550 / 2.65
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	141.920, 141.920, 83.771, 90.00, 90.00, 120.00
R / Rfree (%)	21.18 / 24.47

The binding sites of Nickel atom in the Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21 (pdb code 4cxy). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21, PDB code: 4cxy:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21


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 Human Fto in Complex with Acylhydrazine Inhibitor 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1504 b:69.9 occ:1.00 OD1 A:ASP233 2.0 65.1 1.0 NAM A:DGR1503 2.0 80.4 1.0 OAB A:DGR1503 2.0 69.2 1.0 NE2 A:HIS231 2.1 57.5 1.0 O A:HOH2043 2.1 66.4 1.0 NE2 A:HIS307 2.2 67.8 1.0 NAL A:DGR1503 2.5 85.7 1.0 CAO A:DGR1503 2.6 75.4 1.0 CE1 A:HIS231 2.9 57.4 1.0 CG A:ASP233 2.9 60.7 1.0 CE1 A:HIS307 3.1 60.5 1.0 CD2 A:HIS231 3.2 60.5 1.0 CD2 A:HIS307 3.2 62.3 1.0 CAP A:DGR1503 3.3 77.2 1.0 OD2 A:ASP233 3.3 58.0 1.0 NH2 A:ARG322 3.8 83.3 1.0 CAQ A:DGR1503 3.9 77.5 1.0 O A:HOH2062 4.0 71.2 1.0 CAF A:DGR1503 4.0 79.4 1.0 ND1 A:HIS231 4.1 54.8 1.0 OAC A:DGR1503 4.2 93.3 1.0 ND1 A:HIS307 4.2 60.3 1.0 CG A:HIS231 4.2 52.6 1.0 CB A:ASP233 4.3 60.7 1.0 CG A:HIS307 4.3 62.9 1.0 CAJ A:DGR1503 4.4 81.8 1.0 CAE A:DGR1503 4.5 71.7 1.0 N A:ASP233 4.6 58.6 1.0 CA A:ASP233 4.6 63.0 1.0 CAI A:DGR1503 4.8 73.8 1.0

Nickel binding site 2 out of 2 in the Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of Human Fto in Complex with Acylhydrazine Inhibitor 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1505 b:0.5 occ:1.00 NAL A:DGR1503 2.9 85.7 1.0 ND2 A:ASN205 3.2 74.7 1.0 OG1 A:THR320 3.2 71.8 1.0 NH1 A:ARG322 3.2 77.2 1.0 OD1 A:ASN205 3.3 79.3 1.0 NAM A:DGR1503 3.5 80.4 1.0 CG A:ASN205 3.6 78.3 1.0 OAC A:DGR1503 3.6 93.3 1.0 NH2 A:ARG322 3.6 83.3 1.0 CAP A:DGR1503 3.8 77.2 1.0 CZ A:ARG322 3.9 74.6 1.0 CAO A:DGR1503 3.9 75.4 1.0 CG2 A:THR320 3.9 71.1 1.0 CD2 A:LEU203 3.9 58.5 1.0 CAF A:DGR1503 4.0 79.4 1.0 CB A:THR320 4.1 66.7 1.0 CG A:LEU203 4.1 64.1 1.0 NH2 A:ARG96 4.3 91.6 1.0 CB A:LEU203 4.4 62.5 1.0 O A:HOH2043 4.6 66.4 1.0 NE A:ARG96 4.6 86.0 1.0 O A:LEU203 4.7 75.5 1.0 CAE A:DGR1503 4.8 71.7 1.0 CZ A:ARG96 4.9 89.7 1.0 OAB A:DGR1503 5.0 69.2 1.0

J.D.W.Toh, L.Sun, L.Z.M.Lau, J.Tan, J.J.A.Low, W.Qiang, C.W.Q.Tang, J.Yi, E.J.Y.Cheong, M.J.H.Tan, Y.Chen, W.Hong, Y.G.Gao, E.C.Y.Woon. A Strategy Based on Nucleotide Specificity Leads to Subfamily-Selective and Cell-Active Inhibitor of N6-Methyladenosine Demethylase Fto Chem.Sci. 2014.
ISSN: ESSN 2041-6539
DOI: 10.1039/C4SC02554G