Chlorine in PDB 4ie6: Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9)

The structure of Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9), PDB code: 4ie6 was solved by W.S.Aik, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.84 / 2.50
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	141.458, 141.458, 83.807, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 21

The structure of Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9) (pdb code 4ie6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9), PDB code: 4ie6:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human Fat Mass and Obesity Associated Protein (Fto) in Complex with N-[(1-Chloro-4-Hydroxyisoquinolin-3-Yl) Carbonyl]Glycine (IOX3/UN9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:98.7 occ:0.80 CL1 A:UN9602 0.0 98.7 0.8 C7 A:UN9602 1.8 71.5 0.8 O A:HOH701 2.5 56.2 1.0 N8 A:UN9602 2.7 69.0 0.8 C2 A:UN9602 2.8 77.2 0.8 C1 A:UN9602 3.0 84.4 0.8 OD1 A:ASP233 3.0 49.4 1.0 NH1 A:ARG322 3.1 49.0 1.0 OH A:TYR106 3.4 50.8 1.0 NH2 A:ARG322 3.6 62.0 1.0 CG A:ASP233 3.7 47.3 1.0 CZ A:ARG322 3.8 50.8 1.0 CA A:ASP233 3.9 44.7 1.0 CB A:ASP233 4.0 45.4 1.0 C9 A:UN9602 4.0 73.0 0.8 C3 A:UN9602 4.1 78.8 0.8 ZN A:ZN601 4.2 49.6 1.0 CD2 A:HIS231 4.4 40.4 1.0 N A:GLU234 4.4 39.4 1.0 NE2 A:HIS231 4.4 35.9 1.0 C6 A:UN9602 4.4 84.8 0.8 CZ A:TYR106 4.5 42.6 1.0 C10 A:UN9602 4.6 80.2 0.8 CE2 A:TYR106 4.6 41.4 1.0 C A:ASP233 4.7 41.2 1.0 CD1 A:TYR108 4.7 66.8 1.0 OD2 A:ASP233 4.7 51.5 1.0 CB A:TYR108 4.8 55.8 1.0 O A:HIS232 4.8 37.1 1.0 N A:ASP233 4.9 44.7 1.0 CG A:TYR108 5.0 59.8 1.0 OE1 A:GLU234 5.0 89.7 1.0

W.S.Aik, M.Demetriades, M.K.K.Hamdan, E.A.L.Bagg, K.K.Yeoh, C.Lejeune, Z.Zhang, M.A.Mcdonough, C.J.Schofield. Structural Basis For Inhibition of the Fat Mass and Obesity Associated Protein (Fto) J.Med.Chem. V. 56 3680 2013.
ISSN: ISSN 0022-2623
PubMed: 23547775
DOI: 10.1021/JM400193D