Arsenic in PDB 4piv: Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069

All present enzymatic activity of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069:
2.3.1.85;

The structure of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069, PDB code: 4piv was solved by S.P.Williams, L.Wang, K.K.Brown, C.A.Parrish, M.A.Hardwicke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.55 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.221, 85.761, 85.995, 65.49, 89.96, 87.22
R / Rfree (%)	21.4 / 24.6

The binding sites of Arsenic atom in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069 (pdb code 4piv). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069, PDB code: 4piv:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069 within 5.0Å range: probe atom residue distance (Å) B Occ A:As2201 b:38.8 occ:1.00 AS A:CAC2201 0.0 38.8 1.0 O2 A:CAC2201 1.7 41.0 1.0 C1 A:CAC2201 2.0 41.0 1.0 C2 A:CAC2201 2.0 38.7 1.0 SG A:CYS1881 2.1 33.7 1.0 CB A:CYS1881 3.2 33.3 1.0 CE2 A:TYR2015 3.5 32.3 1.0 CA A:CYS1881 3.7 33.2 1.0 CD2 A:TYR2015 3.9 31.9 1.0 CZ A:TYR2015 4.0 32.6 1.0 O A:PHE1880 4.1 31.3 1.0 CE2 A:TYR1887 4.2 30.1 1.0 N A:CYS1881 4.2 32.8 1.0 OH A:TYR2015 4.3 35.1 1.0 OH A:TYR1887 4.3 32.4 1.0 C A:PHE1880 4.4 32.8 1.0 CZ A:TYR1887 4.6 31.2 1.0 CD2 A:LEU1904 4.7 28.7 1.0 CD A:PRO1882 4.7 33.7 1.0 CG A:TYR2015 4.8 30.9 1.0 CE1 A:TYR2015 4.8 32.2 1.0 CD1 A:LEU2099 4.9 35.7 1.0 C A:CYS1881 5.0 33.7 1.0

Arsenic binding site 2 out of 2 in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and GSK2194069 within 5.0Å range: probe atom residue distance (Å) B Occ B:As2201 b:40.4 occ:1.00 AS B:CAC2201 0.0 40.4 1.0 O2 B:CAC2201 1.7 44.2 1.0 C2 B:CAC2201 2.0 43.1 1.0 C1 B:CAC2201 2.0 39.8 1.0 SG B:CYS1881 2.1 34.4 1.0 CB B:CYS1881 3.2 34.2 1.0 CE2 B:TYR2015 3.5 33.4 1.0 CA B:CYS1881 3.6 35.0 1.0 CD2 B:TYR2015 3.9 32.7 1.0 O B:PHE1880 4.0 34.9 1.0 CZ B:TYR2015 4.0 33.6 1.0 N B:CYS1881 4.2 35.5 1.0 CE2 B:TYR1887 4.2 31.1 1.0 OH B:TYR1887 4.3 33.6 1.0 C B:PHE1880 4.3 35.7 1.0 OH B:TYR2015 4.3 34.5 1.0 CZ B:TYR1887 4.6 32.2 1.0 CD B:PRO1882 4.7 35.4 1.0 CG B:TYR2015 4.8 31.5 1.0 CD2 B:LEU1904 4.8 28.6 1.0 CE1 B:TYR2015 4.8 32.7 1.0 C B:CYS1881 4.9 35.5 1.0

M.A.Hardwicke, A.R.Rendina, S.P.Williams, M.L.Moore, L.Wang, J.A.Krueger, R.N.Plant, R.D.Totoritis, G.Zhang, J.Briand, W.A.Burkhart, K.K.Brown, C.A.Parrish. A Human Fatty Acid Synthase Inhibitor Binds Beta-Ketoacyl Reductase in the Keto-Substrate Site. Nat.Chem.Biol. V. 10 774 2014.
ISSN: ESSN 1552-4469
PubMed: 25086508
DOI: 10.1038/NCHEMBIO.1603