Chlorine in PDB 7t0c: Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E

All present enzymatic activity of Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E:
2.5.1.58;

The structure of Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E, PDB code: 7t0c was solved by Y.Wang, Y.Shi, L.S.Beese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.96 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	141.915, 141.915, 130.226, 90, 90, 90
R / Rfree (%)	17.9 / 20.1

The structure of Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E (pdb code 7t0c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E, PDB code: 7t0c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:35.2 occ:0.59 CL34 B:XN4602 0.0 35.2 0.6 O20 B:XN4602 1.0 38.5 0.4 C19 B:XN4602 1.5 35.8 0.4 C33 B:XN4602 1.8 35.8 0.6 N07 B:XN4602 2.1 35.8 0.4 C08 B:XN4602 2.3 35.9 0.4 C32 B:XN4602 2.7 35.3 0.6 C35 B:XN4602 2.8 34.5 0.6 C09 B:XN4602 2.8 37.5 0.4 C21 B:XN4602 3.0 36.2 0.4 C18 B:XN4602 3.0 38.5 0.4 F16 B:XN4602 3.4 41.4 0.6 C06 B:XN4602 3.4 34.6 0.4 C18 B:XN4602 3.5 37.3 0.6 OH A:TYR109 3.5 47.6 1.0 CE2 A:TYR109 3.8 46.5 1.0 C10 B:XN4602 3.8 37.8 0.4 C7 B:FPP643 3.9 35.0 0.6 C11 B:FPP643 3.9 36.3 0.6 N22 B:XN4602 4.0 35.1 0.4 C12 B:XN4602 4.0 37.1 0.4 C31 B:XN4602 4.0 34.8 0.6 C32 B:XN4602 4.0 36.4 0.4 C12 B:XN4602 4.1 34.4 0.6 C36 B:XN4602 4.1 32.5 0.6 CZ A:TYR109 4.1 46.8 1.0 C33 B:XN4602 4.1 34.9 0.4 NH1 B:ARG197 4.1 36.6 1.0 C08 B:XN4602 4.2 37.3 0.6 O13 B:XN4602 4.2 34.1 0.6 C05 B:XN4602 4.2 35.1 0.4 O B:HOH1010 4.2 51.4 1.0 CD B:ARG197 4.2 34.5 1.0 C14 B:FPP643 4.2 32.1 0.6 C8 B:FPP643 4.3 33.5 0.6 C11 B:XN4602 4.3 34.6 0.4 C14 B:XN4602 4.4 37.5 0.6 N07 B:XN4602 4.4 35.2 0.6 CL34 B:XN4602 4.4 35.8 0.4 C6 B:FPP643 4.5 36.1 0.6 O20 B:XN4602 4.5 38.7 0.6 C31 B:XN4602 4.5 35.0 0.4 C30 B:XN4602 4.6 36.5 0.6 C19 B:XN4602 4.6 36.6 0.6 C04 B:XN4602 4.6 35.3 0.4 C9 B:FPP643 4.6 34.5 0.6 C35 B:XN4602 4.6 34.9 0.4 C5 B:FPP643 4.7 35.0 0.6

Chlorine binding site 2 out of 2 in the Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cryptococcus Neoformans Protein Farnesyltransferase in Complex with Fpp and Inhibitor 2E within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:35.8 occ:0.41 CL34 B:XN4602 0.0 35.8 0.4 C9 B:FPP643 1.4 34.5 0.6 C8 B:FPP643 1.6 33.5 0.6 C11 B:FPP643 1.6 36.3 0.6 C7 B:FPP643 1.7 35.0 0.6 C33 B:XN4602 1.8 34.9 0.4 C32 B:XN4602 2.8 36.4 0.4 C35 B:XN4602 2.8 34.9 0.4 C12 B:FPP643 2.8 34.7 0.6 C10 B:FPP643 3.0 34.4 0.6 C6 B:FPP643 3.2 36.1 0.6 CA B:GLY268 3.4 29.2 1.0 C B:GLY268 3.6 29.7 1.0 F16 B:XN4602 3.6 33.4 0.4 O B:GLY268 3.7 25.8 1.0 C13 B:FPP643 4.0 32.6 0.6 C31 B:XN4602 4.1 35.0 0.4 C36 B:XN4602 4.1 34.3 0.4 C5 B:FPP643 4.1 35.0 0.6 CG B:ARG197 4.2 35.2 1.0 N B:TYR269 4.3 26.8 1.0 CD B:ARG197 4.3 34.5 1.0 CL34 B:XN4602 4.4 35.2 0.6 C18 B:XN4602 4.4 38.5 0.4 C14 B:FPP643 4.5 32.1 0.6 C35 B:XN4602 4.5 34.5 0.6 CE1 B:TYR269 4.5 30.4 1.0 C30 B:XN4602 4.6 33.8 0.4 N B:GLY268 4.6 26.3 1.0 CD1 B:TYR269 4.6 29.5 1.0 C33 B:XN4602 4.6 35.8 0.6 F16 B:XN4602 4.7 41.4 0.6 SG B:CYS272 4.8 29.8 1.0 CZ2 B:TRP329 4.8 36.0 1.0 CE2 B:TRP329 4.8 31.9 1.0 C14 B:XN4602 4.9 34.0 0.4 CZ B:TYR269 4.9 39.8 1.0 CH2 B:TRP329 4.9 34.1 1.0 CD2 B:TRP329 5.0 27.5 1.0 N07 B:XN4602 5.0 35.8 0.4

Y.Wang, F.Xu, C.B.Nichols, Y.Shi, H.W.Hellinga, J.A.Alspaugh, M.D.Distefano, L.S.Beese. Structure-Guided Discovery of Potent Antifungals That Prevent Ras Signaling By Inhibiting Protein Farnesyltransferase. J.Med.Chem. V. 65 13753 2022.
ISSN: ISSN 0022-2623
PubMed: 36218371
DOI: 10.1021/ACS.JMEDCHEM.2C00902