Chlorine in PDB 3n5j: Human Fpps Complex with NOV_311

All present enzymatic activity of Human Fpps Complex with NOV_311:
2.5.1.1; 2.5.1.10;

The structure of Human Fpps Complex with NOV_311, PDB code: 3n5j 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)	41.95 / 2.35
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.112, 111.112, 78.245, 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_311 (pdb code 3n5j). 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_311, PDB code: 3n5j:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human Fpps Complex with NOV_311


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_311 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1 b:76.8 occ:0.96 CL1 F:GO11 0.0 76.8 1.0 C2 F:GO11 1.7 72.8 1.0 C12 F:GO11 2.7 70.3 1.0 C3 F:GO11 2.7 71.7 1.0 N4 F:GO11 3.1 70.9 1.0 CB F:LYS347 3.6 56.7 1.0 CG F:LYS347 3.7 64.8 1.0 C11 F:GO11 4.0 69.8 1.0 C8 F:GO11 4.0 71.0 1.0 CG1 F:ILE348 4.0 55.1 1.0 C F:LYS347 4.2 54.2 1.0 N F:ILE348 4.3 51.6 1.0 CD1 F:LEU344 4.3 45.0 1.0 C6 F:GO11 4.4 73.0 1.0 O F:LYS347 4.4 54.6 1.0 CA F:LYS347 4.5 55.3 1.0 C9 F:GO11 4.5 69.4 1.0 O F:LEU344 4.6 40.6 1.0 CA F:ILE348 4.6 55.6 1.0 CG F:ASN59 4.6 41.8 1.0 ND2 F:ASN59 4.8 43.9 1.0 OD1 F:ASN59 4.8 43.2 1.0 CB F:ASN59 4.9 40.8 1.0 C7 F:GO11 4.9 71.3 1.0 O F:HOH442 4.9 58.6 1.0

Chlorine binding site 2 out of 4 in the Human Fpps Complex with NOV_311


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_311 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1 b:70.2 occ:0.96 CL14 F:GO11 0.0 70.2 1.0 C11 F:GO11 1.7 69.8 1.0 C12 F:GO11 2.6 70.3 1.0 C9 F:GO11 2.8 69.4 1.0 O F:SER205 3.0 34.1 1.0 O F:HOH378 3.2 43.4 1.0 CE2 F:PHE206 3.5 36.5 1.0 CG F:ARG60 3.6 40.4 1.0 CZ F:PHE206 3.7 41.5 1.0 C F:SER205 3.8 37.0 1.0 CD2 F:PHE206 3.9 42.8 1.0 C2 F:GO11 4.0 72.8 1.0 C8 F:GO11 4.1 71.0 1.0 CE1 F:PHE206 4.3 38.7 1.0 CB F:SER205 4.3 31.9 1.0 CA F:ARG60 4.4 34.8 1.0 N F:ARG60 4.4 32.5 1.0 CA F:SER205 4.4 35.2 1.0 CG F:PHE206 4.4 40.7 1.0 CB F:ARG60 4.5 35.2 1.0 C3 F:GO11 4.5 71.7 1.0 NE F:ARG60 4.5 41.4 1.0 CD1 F:PHE206 4.6 39.3 1.0 CD F:ARG60 4.6 36.7 1.0 CB F:ASN59 4.6 40.8 1.0 N F:PHE206 4.7 37.6 1.0 C F:ASN59 4.7 35.4 1.0 OG1 F:THR63 4.8 40.0 1.0 CZ F:ARG60 4.8 46.0 1.0 CA F:PHE206 4.9 39.7 1.0 O F:ASN59 5.0 39.0 1.0

Chlorine binding site 3 out of 4 in the Human Fpps Complex with NOV_311


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_311 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:76.6 occ:0.83 CL1 F:GO12 0.0 76.6 0.8 C2 F:GO12 1.8 72.2 0.8 C12 F:GO12 2.8 75.1 0.8 C3 F:GO12 2.8 71.1 0.8 N4 F:GO12 3.2 66.6 0.8 CG2 F:THR260 3.8 66.9 1.0 C8 F:GO12 4.1 71.5 0.8 C11 F:GO12 4.1 77.4 0.8 CB F:ILE258 4.2 72.6 1.0 CG2 F:ILE258 4.3 72.4 1.0 C6 F:GO12 4.5 66.8 0.8 CD1 F:ILE258 4.6 70.9 1.0 C9 F:GO12 4.7 74.1 0.8 O F:ILE258 4.9 72.5 1.0 CG1 F:ILE258 5.0 72.8 1.0

Chlorine binding site 4 out of 4 in the Human Fpps Complex with NOV_311


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_311 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:86.8 occ:0.83 CL14 F:GO12 0.0 86.8 0.8 C11 F:GO12 1.8 77.4 0.8 C12 F:GO12 2.7 75.1 0.8 C9 F:GO12 2.9 74.1 0.8 C2 F:GO12 4.0 72.2 0.8 CG F:GLN263 4.1 65.6 1.0 C8 F:GO12 4.2 71.5 0.8 NE2 F:GLN263 4.2 62.4 1.0 O F:LYS293 4.4 92.2 1.0 CB F:GLN263 4.4 66.3 1.0 C3 F:GO12 4.6 71.1 0.8 CD F:GLN263 4.6 66.2 1.0 CB F:LYS293 4.6 94.2 1.0 CA F:LYS293 4.6 92.9 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