Arsenic in PDB 6nna: Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and Compound 22

All present enzymatic activity of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and Compound 22:
1.1.1.100; 1.3.1.39; 2.3.1.38; 2.3.1.39; 2.3.1.41; 2.3.1.85; 4.2.1.59;

The structure of Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and Compound 22, PDB code: 6nna was solved by A.V.Toms, M.W.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.08 / 2.26
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.110, 85.740, 86.470, 65.57, 90.00, 87.00
R / Rfree (%)	20.1 / 25.1

The binding sites of Arsenic atom in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and Compound 22 (pdb code 6nna). 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 Compound 22, PDB code: 6nna:
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 Compound 22


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 Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:As1881 b:33.5 occ:1.00 AS A:CAF1881 0.0 33.5 1.0 O1 A:CAF1881 1.8 34.5 1.0 CE1 A:CAF1881 1.9 37.7 1.0 CE2 A:CAF1881 2.0 35.3 1.0 SG A:CAF1881 2.2 32.0 1.0 CB A:CAF1881 3.2 30.4 1.0 CA A:CAF1881 3.5 30.0 1.0 CE2 A:TYR2015 3.7 31.8 1.0 O A:PHE1880 3.9 25.3 1.0 CZ A:TYR2015 4.1 32.8 1.0 N A:CAF1881 4.1 28.2 1.0 CD2 A:TYR2015 4.1 30.0 1.0 C A:PHE1880 4.2 27.8 1.0 OH A:TYR2015 4.4 33.7 1.0 CE1 A:TYR1887 4.5 23.3 1.0 OH A:TYR1887 4.6 25.1 1.0 CD2 A:LEU1904 4.7 20.9 1.0 CD A:PRO1882 4.8 31.7 1.0 CZ A:TYR1887 4.8 24.2 1.0 CE1 A:TYR2015 4.9 31.3 1.0 C A:CAF1881 4.9 30.9 1.0 CG A:TYR2015 4.9 28.3 1.0

Arsenic binding site 2 out of 2 in the Human Fatty Acid Synthase Psi/Kr Tri-Domain with Nadph and Compound 22


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 Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:As1881 b:32.6 occ:1.00 AS B:CAF1881 0.0 32.6 1.0 O1 B:CAF1881 1.8 39.4 1.0 CE1 B:CAF1881 2.0 38.7 1.0 CE2 B:CAF1881 2.0 35.5 1.0 SG B:CAF1881 2.2 30.7 1.0 CB B:CAF1881 3.2 29.4 1.0 CA B:CAF1881 3.5 28.9 1.0 CE2 B:TYR2015 3.7 32.0 1.0 O B:PHE1880 3.8 30.9 1.0 N B:CAF1881 4.1 27.9 1.0 CD2 B:TYR2015 4.1 30.1 1.0 C B:PHE1880 4.1 29.1 1.0 CZ B:TYR2015 4.2 33.2 1.0 CE1 B:TYR1887 4.4 22.1 1.0 OH B:TYR1887 4.4 22.8 1.0 OH B:TYR2015 4.5 35.0 1.0 CZ B:TYR1887 4.7 22.5 1.0 CD B:PRO1882 4.7 29.7 1.0 CD2 B:LEU1904 4.8 19.2 1.0 C B:CAF1881 4.9 28.9 1.0 CG B:TYR2015 4.9 28.2 1.0

M.W.Martin, D.R.Lancia Jr., H.Li, S.E.R.Schiller, A.V.Toms, Z.Wang, K.W.Bair, J.Castro, S.Fessler, D.Gotur, S.E.Hubbs, G.S.Kauffman, M.Kershaw, G.P.Luke, C.Mckinnon, L.Yao, W.Lu, D.S.Millan. Discovery and Optimization of Novel Piperazines As Potent Inhibitors of Fatty Acid Synthase (Fasn). Bioorg. Med. Chem. Lett. V. 29 1001 2019.
ISSN: ESSN 1464-3405
PubMed: 30803804
DOI: 10.1016/J.BMCL.2019.02.012