Chlorine in PDB 1ni1: Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors

The structure of Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors, PDB code: 1ni1 was solved by Y.Tong, N.H.Lin, L.Wang, L.Hasvold, W.Wang, N.Leonard, T.Li, Q.Li, J.Cohen, W.Z.Gu, H.Zhang, V.Stoll, J.Bauch, K.Marsh, S.H.Rosenberg, H.L.Sham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.85 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	170.096, 170.096, 69.286, 90.00, 90.00, 120.00
R / Rfree (%)	26.4 / 32.7

The structure of Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors (pdb code 1ni1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors, PDB code: 1ni1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl10 b:14.2 occ:1.00 CL1 B:2C510 0.0 14.2 1.0 C53 B:2C510 1.7 22.7 1.0 C52 B:2C510 2.7 26.0 1.0 C7 B:2C510 2.7 27.0 1.0 C46 B:2C510 3.6 32.4 1.0 CZ2 B:TRP102 3.8 29.3 1.0 CE1 B:TYR361 3.8 19.4 1.0 CZ2 B:TRP106 3.8 25.6 1.0 CH2 B:TRP102 4.0 28.7 1.0 C2 B:2C510 4.0 29.1 1.0 CE2 B:TRP102 4.0 29.3 1.0 C3 B:2C510 4.0 28.7 1.0 CD1 B:TYR361 4.0 21.4 1.0 C65 B:2C510 4.2 29.1 1.0 C45 B:2C510 4.3 30.2 1.0 C14 B:HFP501 4.4 22.1 1.0 C47 B:2C510 4.4 32.0 1.0 C11 B:HFP501 4.4 19.7 1.0 N1 B:2C510 4.4 30.1 1.0 CZ3 B:TRP102 4.5 30.3 1.0 CD2 B:TRP102 4.5 29.5 1.0 C4 B:2C510 4.5 27.7 1.0 NE1 B:TRP102 4.6 29.1 1.0 CH2 B:TRP106 4.7 25.1 1.0 CE3 B:TRP102 4.7 29.0 1.0 CE2 B:TRP106 4.7 26.3 1.0 CZ B:TYR361 4.8 19.5 1.0 C13 B:HFP501 4.8 24.5 1.0 C12 B:HFP501 4.8 19.9 1.0 NE1 B:TRP106 4.9 24.7 1.0

Chlorine binding site 2 out of 2 in the Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Imidazole and Cyanophenyl Farnesyl Transferase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl10 b:17.0 occ:1.00 CL2 B:2C510 0.0 17.0 1.0 C6 B:2C510 1.7 24.7 1.0 N2 B:2C510 2.7 26.5 1.0 C17 B:2C510 2.8 25.6 1.0 C9 B:2C510 3.1 25.1 1.0 OD2 B:ASP359 3.3 16.4 1.0 CG B:ASP359 3.4 23.9 1.0 CB B:ASP359 3.7 26.1 1.0 N5 B:2C510 3.7 27.8 1.0 C11 B:2C510 3.9 24.0 1.0 OD1 B:ASP359 4.0 26.3 1.0 C14 B:2C510 4.0 24.8 1.0 C13 B:2C510 4.6 25.4 1.0

Y.Tong, N.H.Lin, L.Wang, L.Hasvold, W.Wang, N.Leonard, T.Li, Q.Li, J.Cohen, W.Z.Gu, H.Zhang, V.Stoll, J.Bauch, K.Marsh, S.H.Rosenberg, H.L.Sham. Discovery of Potent Imidazole and Cyanophenyl Containing Farnesyltransferase Inhibitors with Improved Oral Bioavailability. Bioorg.Med.Chem.Lett. V. 13 1571 2003.
ISSN: ISSN 0960-894X
PubMed: 12699757
DOI: 10.1016/S0960-894X(03)00195-1