Chlorine in PDB 3n1v: Human Fpps Complex with FBS_01

All present enzymatic activity of Human Fpps Complex with FBS_01:
2.5.1.1; 2.5.1.10;

The structure of Human Fpps Complex with FBS_01, PDB code: 3n1v was solved by J.-M.Rondeau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.90 / 2.18
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.372, 111.372, 77.512, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Human Fpps Complex with FBS_01 (pdb code 3n1v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Fpps Complex with FBS_01, PDB code: 3n1v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Fpps Complex with FBS_01


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Fpps Complex with FBS_01 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1 b:57.2 occ:1.00 CL1 F:3N11 0.0 57.2 1.0 C2 F:3N11 1.7 54.8 1.0 C23 F:3N11 2.7 51.9 1.0 C3 F:3N11 2.7 53.3 1.0 CD2 F:LEU344 3.3 52.4 1.0 CG F:LYS347 3.5 69.0 1.0 CB F:LYS347 3.6 64.5 1.0 OH F:TYR10 3.7 77.4 1.0 C5 F:3N11 4.0 52.6 1.0 C21 F:3N11 4.0 52.4 1.0 CA F:LEU344 4.0 46.7 1.0 O F:LEU344 4.1 43.6 1.0 CB F:LEU344 4.2 49.5 1.0 CZ F:TYR10 4.3 81.1 1.0 OG1 F:THR63 4.3 44.7 1.0 CG F:LEU344 4.4 51.8 1.0 CD F:LYS347 4.4 73.5 1.0 C6 F:3N11 4.4 54.8 1.0 C F:LEU344 4.5 47.7 1.0 CG1 F:ILE348 4.5 61.2 1.0 CE2 F:TYR10 4.6 80.0 1.0 CD1 F:ILE348 4.9 62.7 1.0 CE F:LYS347 4.9 74.4 1.0 CE2 F:PHE206 5.0 42.9 1.0

Chlorine binding site 2 out of 2 in the Human Fpps Complex with FBS_01


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Fpps Complex with FBS_01 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl354 b:75.5 occ:1.00 CL1 F:3N1354 0.0 75.5 1.0 C2 F:3N1354 1.7 76.2 1.0 C23 F:3N1354 2.7 75.0 1.0 C3 F:3N1354 2.8 76.5 1.0 CD2 F:LEU315 3.3 58.8 1.0 CD F:GLU318 3.4 55.7 1.0 OE1 F:GLU318 3.6 57.2 1.0 OE2 F:GLU318 3.6 60.3 1.0 CB F:GLU318 3.7 49.6 1.0 CG F:GLU318 3.7 52.7 1.0 C21 F:3N1354 4.0 74.9 1.0 CG F:GLU319 4.0 52.5 1.0 C5 F:3N1354 4.0 76.5 1.0 O F:LEU315 4.0 50.7 1.0 OE2 F:GLU319 4.2 55.0 1.0 N F:GLU319 4.5 50.2 1.0 C6 F:3N1354 4.5 76.9 1.0 CD F:GLU319 4.6 52.5 1.0 C F:GLU318 4.7 49.2 1.0 CG F:LEU315 4.7 59.4 1.0 CA F:LEU315 4.7 53.7 1.0 CA F:GLU318 4.8 49.3 1.0 C F:LEU315 4.8 52.4 1.0 CA F:GLU319 5.0 50.3 1.0

W.Jahnke, J.M.Rondeau, S.Cotesta, A.Marzinzik, X.Pelle, M.Geiser, A.Strauss, M.Gotte, F.Bitsch, R.Hemmig, C.Henry, S.Lehmann, J.F.Glickman, T.P.Roddy, S.J.Stout, J.R.Green. Allosteric Non-Bisphosphonate Fpps Inhibitors Identified By Fragment-Based Discovery. Nat.Chem.Biol. V. 6 660 2010.
ISSN: ISSN 1552-4450
PubMed: 20711197
DOI: 10.1038/NCHEMBIO.421