Chlorine in PDB 4lng: Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib

All present enzymatic activity of Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib:
2.5.1.58;

The structure of Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib, PDB code: 4lng was solved by M.F.Mabanglo, M.A.Hast, L.S.Beese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.24 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.537, 90.658, 83.163, 90.00, 111.09, 90.00
R / Rfree (%)	15.5 / 18.4

The structure of Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib also contains other interesting chemical elements:

Potassium	(K)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib (pdb code 4lng). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib, PDB code: 4lng:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:24.6 occ:0.93 CL1 B:JAN602 0.0 24.6 0.9 C9 B:JAN602 1.9 13.8 0.9 C8 B:JAN602 2.7 12.6 0.9 C10 B:JAN602 2.8 16.8 0.9 C7 B:FPP603 3.6 14.5 1.0 C2 B:EDO606 3.6 30.2 1.0 C7 B:JAN602 3.9 8.6 0.9 CL2 B:JAN602 4.0 18.5 0.9 O A:HOH740 4.1 47.0 1.0 C11 B:JAN602 4.1 14.8 0.9 C14 B:FPP603 4.2 19.9 1.0 C1 B:EDO606 4.2 33.2 1.0 C25 B:JAN602 4.3 19.9 0.9 C6 B:FPP603 4.3 16.0 0.8 C24 B:JAN602 4.4 15.9 0.9 K B:K607 4.4 26.0 1.0 C9 B:FPP603 4.4 15.9 1.0 C11 B:FPP603 4.4 16.3 1.0 C6 B:JAN602 4.4 12.2 0.9 OH A:TYR109 4.5 43.8 1.0 C8 B:FPP603 4.5 14.3 1.0 CD B:ARG252 4.5 22.6 1.0 NH1 B:ARG252 4.6 21.3 1.0 CE2 A:TYR109 4.8 37.6 1.0 O2 B:EDO606 4.8 25.7 1.0 CZ A:TYR109 4.9 40.6 1.0 NE B:ARG252 4.9 24.5 1.0 CZ B:ARG252 5.0 22.3 1.0

Chlorine binding site 2 out of 2 in the Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aspergillus Fumigatus Protein Farnesyltransferase Complex with Farnesyldiphosphate and Tipifarnib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:18.5 occ:0.93 CL2 B:JAN602 0.0 18.5 0.9 C24 B:JAN602 1.8 15.9 0.9 C23 B:JAN602 2.6 14.4 0.9 C25 B:JAN602 2.8 19.9 0.9 C8 B:JAN602 3.5 12.6 0.9 CE1 B:TYR432 3.8 12.5 1.0 C14 B:FPP603 3.8 19.9 1.0 CZ2 B:TRP157 3.9 15.1 1.0 C22 B:JAN602 4.0 16.8 0.9 CL1 B:JAN602 4.0 24.6 0.9 C26 B:JAN602 4.0 18.0 0.9 CD1 B:TYR432 4.1 13.0 1.0 CE2 B:TRP153 4.2 13.8 1.0 C9 B:JAN602 4.2 13.8 0.9 NE1 B:TRP153 4.3 12.1 1.0 C7 B:JAN602 4.4 8.6 0.9 C27 B:JAN602 4.4 18.5 0.9 CZ2 B:TRP153 4.4 13.3 1.0 CH2 B:TRP157 4.6 15.5 1.0 CD2 B:TRP153 4.6 11.5 1.0 CD1 B:TRP153 4.7 14.1 1.0 C13 B:FPP603 4.8 17.2 0.9 K B:K607 4.8 26.0 1.0 CZ B:TYR432 4.8 10.3 1.0 C9 B:FPP603 4.8 15.9 1.0 CE2 B:TRP157 4.9 12.4 1.0 CH2 B:TRP153 4.9 13.2 1.0 CG B:TRP153 5.0 13.0 1.0

M.F.Mabanglo, M.A.Hast, N.B.Lubock, H.W.Hellinga, L.S.Beese. Crystal Structures of the Fungal Pathogen Aspergillus Fumigatus Protein Farnesyltransferase Complexed with Substrates and Inhibitors Reveal Features For Antifungal Drug Design. Protein Sci. V. 23 289 2014.
ISSN: ISSN 0961-8368
PubMed: 24347326
DOI: 10.1002/PRO.2411