Chlorine in PDB 3n5h: Human Fpps Complex with NOV_304

All present enzymatic activity of Human Fpps Complex with NOV_304:
2.5.1.1; 2.5.1.10;

The structure of Human Fpps Complex with NOV_304, PDB code: 3n5h 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)	35.12 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.062, 111.062, 78.468, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Human Fpps Complex with NOV_304 (pdb code 3n5h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Fpps Complex with NOV_304, PDB code: 3n5h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Fpps Complex with NOV_304


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 NOV_304 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1 b:67.5 occ:1.00 CL1 F:GO01 0.0 67.5 1.0 C2 F:GO01 1.7 57.2 1.0 C3 F:GO01 2.7 55.7 1.0 C12 F:GO01 2.8 55.1 1.0 N4 F:GO01 3.1 52.8 1.0 OH F:TYR10 3.4 85.3 1.0 CD1 F:LEU344 3.7 52.8 1.0 CB F:LYS347 3.9 47.9 1.0 CG F:LEU344 4.0 48.0 1.0 C8 F:GO01 4.0 51.9 1.0 CZ F:TYR10 4.0 88.6 1.0 CD F:LYS347 4.0 57.7 1.0 CE2 F:TYR10 4.0 87.8 1.0 C10 F:GO01 4.1 53.6 1.0 OG1 F:THR63 4.2 33.8 1.0 CG F:LYS347 4.4 53.5 1.0 C6 F:GO01 4.4 52.5 1.0 CG2 F:ILE348 4.4 41.3 1.0 CE F:LYS347 4.4 60.1 1.0 CB F:ASN59 4.5 41.3 1.0 C9 F:GO01 4.5 53.3 1.0 O F:LEU344 4.7 33.9 1.0 CA F:LEU344 4.7 38.3 1.0 CG F:ASN59 4.7 42.1 1.0 OD1 F:ASN59 4.8 45.3 1.0 C7 F:GO01 4.9 51.7 1.0 CB F:LEU344 4.9 42.7 1.0 O F:ASN59 4.9 38.7 1.0 NZ F:LYS347 4.9 64.2 1.0

Chlorine binding site 2 out of 4 in the Human Fpps Complex with NOV_304


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 NOV_304 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1 b:57.8 occ:1.00 CL14 F:GO01 0.0 57.8 1.0 C9 F:GO01 1.7 53.3 1.0 C8 F:GO01 2.7 51.9 1.0 C10 F:GO01 2.7 53.6 1.0 NH2 F:ARG60 3.3 42.6 1.0 C15 F:GO01 3.3 48.2 1.0 CZ F:ARG60 3.3 40.8 1.0 C7 F:GO01 3.4 51.7 1.0 C18 F:GO01 3.5 49.6 1.0 NE F:ARG60 3.5 38.4 1.0 O19 F:GO01 3.8 47.6 1.0 CG F:ARG60 3.9 40.2 1.0 NH1 F:ARG60 3.9 40.8 1.0 CB F:SER205 3.9 32.1 1.0 C3 F:GO01 4.0 55.7 1.0 C12 F:GO01 4.0 55.1 1.0 O20 F:GO01 4.1 49.3 1.0 OG F:SER205 4.2 33.0 1.0 CZ F:PHE206 4.2 37.1 1.0 CD F:ARG60 4.3 34.8 1.0 CE1 F:PHE206 4.3 36.8 1.0 CZ F:PHE239 4.5 43.8 1.0 O F:SER205 4.5 30.1 1.0 C2 F:GO01 4.5 57.2 1.0 CE2 F:PHE239 4.5 47.5 1.0 O F:HOH512 4.7 60.5 1.0 C6 F:GO01 4.7 52.5 1.0 CA F:SER205 4.8 33.3 1.0 CE1 F:PHE239 4.9 43.6 1.0 N4 F:GO01 4.9 52.8 1.0 CE2 F:PHE206 4.9 36.0 1.0 C F:SER205 5.0 32.8 1.0 CD2 F:PHE239 5.0 43.1 1.0

Chlorine binding site 3 out of 4 in the Human Fpps Complex with NOV_304


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Fpps Complex with NOV_304 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:52.8 occ:1.00 CL1 F:GO02 0.0 52.8 1.0 C2 F:GO02 1.7 44.0 1.0 C3 F:GO02 2.7 44.8 1.0 C12 F:GO02 2.8 44.8 1.0 N4 F:GO02 3.1 40.8 1.0 CG2 F:THR260 3.8 52.8 1.0 CB F:ILE258 3.8 58.2 1.0 C8 F:GO02 4.0 45.5 1.0 C10 F:GO02 4.1 44.0 1.0 CG2 F:ILE258 4.1 54.9 1.0 CD1 F:ILE258 4.3 61.2 1.0 O F:ILE258 4.4 56.7 1.0 C6 F:GO02 4.4 42.6 1.0 C9 F:GO02 4.6 46.1 1.0 CG1 F:ILE258 4.6 56.9 1.0 O F:HOH503 4.7 56.6 1.0 C F:ILE258 4.9 57.6 1.0 C7 F:GO02 4.9 44.3 1.0 CA F:ILE258 4.9 58.5 1.0

Chlorine binding site 4 out of 4 in the Human Fpps Complex with NOV_304


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Fpps Complex with NOV_304 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:55.4 occ:1.00 CL14 F:GO02 0.0 55.4 1.0 C9 F:GO02 1.7 46.1 1.0 C10 F:GO02 2.7 44.0 1.0 C8 F:GO02 2.7 45.5 1.0 C15 F:GO02 3.3 50.2 1.0 C18 F:GO02 3.3 54.0 1.0 CG F:LYS293 3.4 78.3 1.0 C7 F:GO02 3.4 44.3 1.0 O20 F:GO02 3.5 53.3 1.0 O19 F:GO02 3.9 52.0 1.0 C3 F:GO02 4.0 44.8 1.0 C12 F:GO02 4.0 44.8 1.0 CB F:LYS293 4.3 77.6 1.0 CE F:LYS293 4.4 78.9 1.0 CD F:LYS293 4.5 78.7 1.0 CB F:GLN263 4.5 49.7 1.0 C2 F:GO02 4.6 44.0 1.0 CG F:GLN263 4.7 49.0 1.0 C6 F:GO02 4.7 42.6 1.0 CA F:LYS293 4.9 77.5 1.0 N4 F:GO02 5.0 40.8 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