Chlorine in PDB 5jv1: Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066:
2.5.1.1; 2.5.1.10;

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066, PDB code: 5jv1 was solved by J.Park, C.Y.Leung, Y.S.Tsantrizos, A.M.Berghuis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.66 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.050, 111.050, 76.200, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.2

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066 (pdb code 5jv1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066, PDB code: 5jv1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl403 b:0.5 occ:1.00 CL F:YL6403 0.0 0.5 1.0 CAQ F:YL6403 1.7 98.8 1.0 CAP F:YL6403 2.7 0.0 1.0 CAR F:YL6403 2.7 87.7 1.0 CAW F:YL6403 3.0 81.5 1.0 CD2 F:LEU344 3.6 73.5 1.0 CAO F:YL6403 4.0 0.1 1.0 CB F:LYS347 4.0 77.9 1.0 CAS F:YL6403 4.0 88.0 1.0 CG2 F:ILE348 4.2 72.0 1.0 CE2 F:PHE206 4.3 52.4 1.0 CD F:LYS347 4.4 87.2 1.0 O F:LEU344 4.4 61.2 1.0 OG1 F:THR63 4.5 51.0 1.0 OH F:TYR10 4.5 88.3 1.0 CAT F:YL6403 4.5 89.5 1.0 CA F:LEU344 4.5 62.8 1.0 CB F:LEU344 4.6 62.6 1.0 CB F:ASN59 4.6 53.4 1.0 CG F:LYS347 4.6 80.0 1.0 CG F:LEU344 4.7 65.5 1.0 CZ F:PHE206 4.8 52.2 1.0 C F:LEU344 4.9 61.3 1.0 CG F:ASN59 4.9 58.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Cl-08-066 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl404 b:0.1 occ:1.00 CL F:YL6404 0.0 0.1 1.0 CAQ F:YL6404 1.8 0.6 1.0 CAR F:YL6404 2.8 0.1 1.0 CAP F:YL6404 2.8 0.9 1.0 CAW F:YL6404 3.0 99.3 1.0 CD F:ARG346 3.5 83.5 1.0 CAS F:YL6404 4.1 0.8 1.0 CAO F:YL6404 4.2 0.0 1.0 CB F:ARG346 4.4 74.0 1.0 NE F:ARG346 4.5 90.0 1.0 CG F:ARG346 4.5 77.8 1.0 CAT F:YL6404 4.6 0.9 1.0

J.Park, C.Y.Leung, A.N.Matralis, C.M.Lacbay, M.Tsakos, G.Fernandez De Troconiz, A.M.Berghuis, Y.S.Tsantrizos. Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (Thp-Mp) Inhibitors of the Human Farnesyl Pyrophosphate Synthase. J. Med. Chem. V. 60 2119 2017.
ISSN: ISSN 1520-4804
PubMed: 28208018
DOI: 10.1021/ACS.JMEDCHEM.6B01888