Chlorine in PDB 6oah: Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-78

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-78:
2.5.1.1; 2.5.1.10;

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-78, PDB code: 6oah was solved by J.Park, A.M.Berghuis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	78.72 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.330, 111.330, 70.000, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 26

The binding sites of Chlorine atom in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-78 (pdb code 6oah). 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 Yf-02-78, PDB code: 6oah:
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 Yf-02-78


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-02-78 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl402 b:0.1 occ:1.00 CLAZ F:M2V402 0.0 0.1 1.0 CAO F:M2V402 1.8 0.6 1.0 CAN F:M2V402 2.8 0.4 1.0 CAP F:M2V402 2.8 0.7 1.0 CD2 F:LEU344 3.0 72.3 1.0 CAS F:M2V402 3.0 0.7 1.0 CB F:LYS347 3.8 68.0 1.0 OG1 F:THR63 4.0 64.4 1.0 CAQ F:M2V402 4.1 0.8 1.0 CAM F:M2V402 4.1 0.8 1.0 CG2 F:ILE348 4.1 72.2 1.0 CB F:ASN59 4.1 73.0 1.0 CA F:LEU344 4.3 66.8 1.0 CG F:LEU344 4.3 70.2 1.0 O F:LEU344 4.4 68.1 1.0 OH F:TYR10 4.4 90.9 1.0 O F:ASN59 4.4 72.9 1.0 CG F:LYS347 4.5 68.9 1.0 CB F:LEU344 4.5 69.1 1.0 CAR F:M2V402 4.6 0.6 1.0 CG F:ASN59 4.6 76.9 1.0 CE1 F:TYR10 4.7 91.3 1.0 CZ F:TYR10 4.7 92.2 1.0 CE2 F:PHE206 4.7 66.5 1.0 C F:LEU344 4.8 68.3 1.0 C F:ASN59 4.9 69.4 1.0 OD1 F:ASN59 4.9 80.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-78


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-02-78 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl403 b:1.0 occ:1.00 CLAZ F:M2V403 0.0 1.0 1.0 CAO F:M2V403 1.8 0.8 1.0 CAP F:M2V403 2.7 0.2 1.0 CAN F:M2V403 2.8 0.6 1.0 CAS F:M2V403 3.0 0.1 1.0 CA F:GLU319 3.8 87.8 1.0 O F:GLU318 4.0 83.0 1.0 CAQ F:M2V403 4.0 0.9 1.0 CB F:TYR322 4.0 75.1 1.0 CAM F:M2V403 4.1 0.8 1.0 CG F:GLU319 4.2 93.2 1.0 N F:GLU319 4.3 83.5 1.0 CG F:TYR322 4.3 75.0 1.0 C F:GLU318 4.4 82.9 1.0 CD2 F:TYR322 4.4 78.0 1.0 O F:GLU319 4.5 82.5 1.0 CB F:GLU319 4.6 92.3 1.0 CAR F:M2V403 4.6 0.3 1.0 C F:GLU319 4.7 83.1 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