Fluorine in PDB 1ol1: Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2

All present enzymatic activity of Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2:
2.7.1.37;

The structure of Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2, PDB code: 1ol1 was solved by G.Kontopidis, M.Andrews, C.Mcinnes, A.Cowan, H.Powers, L.Innes, A.Plater, G.Griffiths, D.Paterson, D.Zheleva, D.Lane, S.Green, M.Walkinshaw, P.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.498, 113.471, 154.482, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 28.4

The binding sites of Fluorine atom in the Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2 (pdb code 1ol1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2, PDB code: 1ol1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ F:F504 b:42.4 occ:1.00 F F:PFF504 0.0 42.4 1.0 CZ F:PFF504 1.4 50.5 1.0 CE1 F:PFF504 2.4 48.6 1.0 CE2 F:PFF504 2.4 36.8 1.0 CD1 F:LEU502 3.3 57.8 1.0 CD1 F:PFF504 3.6 52.6 1.0 CB F:LEU502 3.7 54.5 1.0 CD1 B:LEU214 3.7 37.6 1.0 CD2 F:PFF504 3.7 39.2 1.0 CB B:LEU214 3.8 32.3 1.0 O B:MET210 4.0 55.8 1.0 CG F:LEU502 4.0 52.7 1.0 CA B:LEU214 4.1 36.7 1.0 CG F:PFF504 4.1 49.6 1.0 N B:LEU214 4.3 38.9 1.0 CD2 B:LEU253 4.3 32.6 1.0 CG2 B:ILE213 4.3 31.9 1.0 CG B:LEU214 4.4 37.8 1.0 CG B:LEU253 4.5 38.6 1.0 CB B:LEU253 4.6 34.2 1.0 CD2 F:LEU502 4.7 35.3 1.0 CB B:GLN254 4.7 43.2 1.0 CB B:ILE213 4.8 36.2 1.0 N B:GLN254 4.9 38.7 1.0 CA B:GLN254 4.9 41.8 1.0 C B:ILE213 4.9 40.7 1.0 C B:MET210 5.0 53.0 1.0

Fluorine binding site 2 out of 2 in the Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cyclin A Binding Groove Inhibitor H-Cit-Cit-Leu-Ile-(P-F-Phe)-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ H:F504 b:60.7 occ:1.00 F H:PFF504 0.0 60.7 1.0 CZ H:PFF504 1.3 51.9 1.0 CE1 H:PFF504 2.3 49.9 1.0 CE2 H:PFF504 2.4 46.7 1.0 CD1 H:LEU502 3.0 54.8 1.0 CB D:LEU214 3.5 42.0 1.0 CD1 H:PFF504 3.6 65.1 1.0 CD2 H:PFF504 3.6 51.7 1.0 CA D:LEU214 3.7 33.8 1.0 CD1 D:LEU214 3.8 35.6 1.0 O D:MET210 4.0 30.9 1.0 CG2 D:ILE213 4.0 35.1 1.0 CG H:PFF504 4.1 59.2 1.0 N D:LEU214 4.1 34.8 1.0 CG D:LEU253 4.1 28.2 1.0 CB H:LEU502 4.2 58.1 1.0 CG H:LEU502 4.2 65.8 1.0 CG D:LEU214 4.2 18.6 1.0 CB D:LEU253 4.5 31.9 1.0 N D:GLN254 4.6 40.0 1.0 CB D:GLN254 4.6 34.9 1.0 CD2 D:LEU253 4.6 28.7 1.0 CD2 D:LEU214 4.6 12.7 1.0 CA D:GLN254 4.6 36.6 1.0 CB D:ILE213 4.7 27.4 1.0 C D:ILE213 4.8 33.1 1.0 O D:HOH2007 4.9 46.8 1.0 C D:LEU253 4.9 37.5 1.0 C D:MET210 4.9 36.6 1.0

G.Kontopidis, M.Andrews, C.Mcinnes, A.Cowan, H.Powers, L.Innes, A.Plater, G.Griffiths, D.Paterson, D.Zheleva, D.Lane, S.Green, M.Walkinshaw, P.Fischer. Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange Structure V. 11 1537 2003.
ISSN: ISSN 0969-2126
PubMed: 14656438
DOI: 10.1016/J.STR.2003.11.006