Fluorine in the structure of Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2 (pdb 1ol2)
The binding sites of Fluorine atom in the structure of Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2 (pdb code 1ol2). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom.
The 1ol2 structure 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, brief refinement statistics is given in the table below:
| Resolution (A) | 12.0-2.6 | | Space group | P212121 | | a (A) | 73.540 | | b (A) | 112.980 | | c (A) | 153.089 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 90.00 | | Rfactor (%) | 19.1 | | Rfree (%) | 29 |
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Fluorine Binding Sites:Fluorine binding site 1 out of 2 in 1ol2
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 1ol2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Met210, B: Ile213, B: Leu214, B: Leu253, B: Gln254, E: Leu502, E: Pff504, B: Hoh2030, | conact list:
| Atom | Atom | Distance (A) | | F | O B:Met210 | 4.04 | | F | CB B:Ile213 | 4.91 | | F | CG2 B:Ile213 | 4.62 | | F | C B:Ile213 | 4.78 | | F | N B:Leu214 | 4.15 | | F | CB B:Leu214 | 3.66 | | F | CD1 B:Leu214 | 3.73 | | F | CD2 B:Leu214 | 4.83 | | F | CG B:Leu214 | 4.27 | | F | CA B:Leu214 | 3.93 | | F | O B:Leu253 | 4.98 | | F | CB B:Leu253 | 4.39 | | F | CD2 B:Leu253 | 4.00 | | F | C B:Leu253 | 4.63 | | F | CG B:Leu253 | 4.23 | | F | N B:Gln254 | 4.24 | | F | CB B:Gln254 | 4.36 | | F | CG B:Gln254 | 4.93 | | F | CA B:Gln254 | 4.41 | | F | CB E:Leu502 | 3.84 | | F | CD1 E:Leu502 | 3.36 | | F | CG E:Leu502 | 4.18 | | F | F E:Pff504 | 0.00 | | F | CE2 E:Pff504 | 2.36 | | F | CD1 E:Pff504 | 3.64 | | F | CD2 E:Pff504 | 3.62 | | F | CZ E:Pff504 | 1.34 | | F | CE1 E:Pff504 | 2.36 | | F | CG E:Pff504 | 4.13 | | F | O B:Hoh2030 | 4.75 |
| interactive model:
| Fluorine binding site 2 out of 2 in 1ol2
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 1ol2. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: D: Met210, D: Ile213, D: Leu214, D: Leu253, D: Gln254, F: Leu502, F: Pff504, | conact list:
| Atom | Atom | Distance (A) | | F | O D:Met210 | 3.59 | | F | C D:Met210 | 4.59 | | F | CB D:Ile213 | 4.62 | | F | CG2 D:Ile213 | 4.52 | | F | C D:Ile213 | 4.61 | | F | N D:Leu214 | 4.01 | | F | CB D:Leu214 | 3.67 | | F | CD1 D:Leu214 | 3.88 | | F | CG D:Leu214 | 4.41 | | F | CA D:Leu214 | 3.83 | | F | CB D:Leu253 | 4.54 | | F | CD2 D:Leu253 | 3.91 | | F | C D:Leu253 | 5.00 | | F | CG D:Leu253 | 4.04 | | F | N D:Gln254 | 4.84 | | F | CB D:Gln254 | 4.76 | | F | CA D:Gln254 | 4.92 | | F | CB F:Leu502 | 4.04 | | F | CD1 F:Leu502 | 3.27 | | F | CG F:Leu502 | 4.22 | | F | F F:Pff504 | 0.00 | | F | CE2 F:Pff504 | 2.36 | | F | CD1 F:Pff504 | 3.62 | | F | CD2 F:Pff504 | 3.61 | | F | CZ F:Pff504 | 1.35 | | F | CE1 F:Pff504 | 2.37 | | F | CG F:Pff504 | 4.10 |
| interactive model:
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