Chlorine in PDB 6oag: Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-82

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-82:
2.5.1.1; 2.5.1.10;

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-82, PDB code: 6oag 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)	55.74 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.350, 111.350, 76.860, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-82 (pdb code 6oag). 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-02-82, PDB code: 6oag:
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-02-82


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-02-82 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl401 b:0.1 occ:1.00 CLAZ F:M2Y401 0.0 0.1 1.0 CAO F:M2Y401 1.7 0.1 1.0 CAN F:M2Y401 2.7 0.8 1.0 CAP F:M2Y401 2.7 0.6 1.0 CAS F:M2Y401 3.0 99.2 1.0 CD2 F:LEU344 3.4 74.3 1.0 CAM F:M2Y401 4.0 0.5 1.0 CAQ F:M2Y401 4.0 0.5 1.0 CB F:LYS347 4.1 88.0 1.0 OG1 F:THR63 4.1 64.1 1.0 CG2 F:ILE348 4.3 84.9 1.0 OH F:TYR10 4.3 93.0 1.0 CA F:LEU344 4.4 70.2 1.0 CB F:LEU344 4.5 69.4 1.0 CB F:ASN59 4.5 67.3 1.0 CAR F:M2Y401 4.5 0.8 1.0 CG F:LYS347 4.5 91.8 1.0 CG F:LEU344 4.5 70.5 1.0 CE2 F:PHE206 4.6 66.0 1.0 CD F:LYS347 4.6 96.3 1.0 O F:LEU344 4.6 71.1 1.0 CZ F:TYR10 4.8 98.9 1.0 CE1 F:TYR10 4.9 96.6 1.0 O F:ASN59 4.9 64.1 1.0 C F:LEU344 5.0 69.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02-82


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-02-82 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl402 b:0.3 occ:1.00 CLAZ F:M2Y402 0.0 0.3 1.0 CAO F:M2Y402 1.7 0.8 1.0 CAP F:M2Y402 2.7 0.7 1.0 CAN F:M2Y402 2.7 0.7 1.0 CAS F:M2Y402 3.0 0.1 1.0 CD F:ARG346 3.6 98.8 1.0 CAQ F:M2Y402 4.0 0.8 1.0 CAM F:M2Y402 4.0 0.8 1.0 CG F:ARG346 4.5 92.1 1.0 CB F:ARG346 4.5 86.6 1.0 CAR F:M2Y402 4.5 0.2 1.0 NH1 F:ARG346 4.6 0.8 1.0 O F:HOH577 4.7 78.5 1.0 NE F:ARG346 4.7 0.9 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