Chlorine in PDB 6n83: Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037:
2.5.1.1; 2.5.1.10;

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037, PDB code: 6n83 was solved by J.Park, M.A.Schilling, A.M.Berghuis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.67 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.080, 111.080, 76.730, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.7

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 (pdb code 6n83). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037, PDB code: 6n83:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


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 Yf-02037 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl401 b:81.9 occ:1.00 CL F:YL6401 0.0 81.9 1.0 CAQ F:YL6401 1.8 78.5 1.0 CAR F:YL6401 2.8 71.3 1.0 CAP F:YL6401 2.8 79.8 1.0 CAW F:YL6401 3.0 78.0 1.0 CD2 F:LEU344 3.7 66.5 1.0 CA F:LEU344 3.9 62.5 1.0 CD F:LYS347 3.9 89.1 1.0 CB F:LEU344 3.9 61.5 1.0 O F:LEU344 4.0 58.9 1.0 CAS F:YL6401 4.0 73.2 1.0 CB F:LYS347 4.0 78.6 1.0 CAO F:YL6401 4.1 80.4 1.0 CG2 F:ILE348 4.1 70.0 1.0 CE2 F:PHE206 4.1 57.2 1.0 CE F:LYS347 4.3 95.9 1.0 CG F:LEU344 4.4 64.2 1.0 C F:LEU344 4.4 60.1 1.0 CG F:LYS347 4.5 85.8 1.0 O F:HOH528 4.5 68.9 1.0 CAT F:YL6401 4.5 72.5 1.0 OG1 F:THR63 4.5 63.1 1.0 CZ F:PHE206 4.7 55.4 1.0 CD1 F:LEU344 4.9 63.5 1.0 CD2 F:PHE206 4.9 55.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


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 Yf-02037 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl403 b:99.9 occ:1.00 CE1 F:PHE203 2.9 60.1 0.5 NZ F:LYS229 3.1 67.2 1.0 CZ F:PHE203 3.1 62.3 0.5 O F:HOH598 3.5 68.2 1.0 CE F:LYS229 3.6 65.6 1.0 CD F:LYS229 3.7 64.7 1.0 NE2 F:GLN166 3.9 82.4 1.0 CE1 F:PHE203 4.0 43.2 0.5 CD1 F:PHE203 4.1 56.0 0.5 CD1 F:PHE203 4.3 44.2 0.5 CE2 F:PHE203 4.4 60.7 0.5 CD F:GLN166 4.7 70.5 1.0 OE1 F:GLN166 4.8 83.7 1.0 NE2 F:GLN162 4.9 75.2 1.0 O F:HOH562 4.9 68.6 1.0 O F:HOH589 4.9 77.4 1.0 CG F:LYS229 5.0 62.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl404 b:0.5 occ:1.00 OD2 F:ASP80 3.4 0.7 1.0 NH2 F:ARG84 3.8 82.0 1.0 CB F:ASP80 3.8 91.3 1.0 OD2 F:ASP78 4.0 99.1 1.0 CG F:ASP80 4.1 98.1 1.0 NH1 F:ARG84 4.3 87.6 1.0 CZ F:ARG84 4.5 83.2 1.0 OD1 F:ASP78 4.8 91.4 1.0 CG F:ASP78 4.8 98.2 1.0

Y.Feng, J.Park, S.G.Li, R.Boutin, P.Viereck, M.A.Schilling, A.M.Berghuis, Y.S.Tsantrizos. Chirality-Driven Mode of Binding of Alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (Hfpps). J.Med.Chem. V. 62 9691 2019.
ISSN: ISSN 0022-2623
PubMed: 31577901
DOI: 10.1021/ACS.JMEDCHEM.9B01104