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Fluorine in PDB 1ol2: Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2

Enzymatic activity of Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2

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

Protein crystallography data

The structure of Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2, PDB code: 1ol2 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 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.540, 112.980, 153.089, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 29

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2 (pdb code 1ol2). 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-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2, PDB code: 1ol2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1ol2

Go back to Fluorine Binding Sites List in 1ol2
Fluorine binding site 1 out of 2 in the Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(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-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F504

b:45.6
occ:1.00
F E:PFF504 0.0 45.6 1.0
CZ E:PFF504 1.3 37.5 1.0
CE2 E:PFF504 2.4 43.0 1.0
CE1 E:PFF504 2.4 47.0 1.0
CD1 E:LEU502 3.4 41.3 1.0
CD2 E:PFF504 3.6 51.3 1.0
CD1 E:PFF504 3.6 45.5 1.0
CB B:LEU214 3.7 32.4 1.0
CD1 B:LEU214 3.7 34.3 1.0
CB E:LEU502 3.8 44.0 1.0
CA B:LEU214 3.9 29.0 1.0
CD2 B:LEU253 4.0 29.0 1.0
O B:MET210 4.0 46.3 1.0
CG E:PFF504 4.1 34.5 1.0
N B:LEU214 4.2 32.5 1.0
CG E:LEU502 4.2 48.3 1.0
CG B:LEU253 4.2 31.2 1.0
N B:GLN254 4.2 30.4 1.0
CG B:LEU214 4.3 29.2 1.0
CB B:GLN254 4.4 29.2 1.0
CB B:LEU253 4.4 35.8 1.0
CA B:GLN254 4.4 32.1 1.0
CG2 B:ILE213 4.6 29.4 1.0
C B:LEU253 4.6 27.1 1.0
O B:HOH2030 4.7 41.5 1.0
C B:ILE213 4.8 26.8 1.0
CD2 B:LEU214 4.8 38.1 1.0
CB B:ILE213 4.9 31.2 1.0
CG B:GLN254 4.9 37.5 1.0
O B:LEU253 5.0 35.6 1.0

Fluorine binding site 2 out of 2 in 1ol2

Go back to Fluorine Binding Sites List in 1ol2
Fluorine binding site 2 out of 2 in the Cyclin A Binding Groove Inhibitor H-Arg-Arg-Leu-Asn-(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-Arg-Arg-Leu-Asn-(P-F-Phe)-NH2 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F504

b:46.1
occ:1.00
F F:PFF504 0.0 46.1 1.0
CZ F:PFF504 1.3 40.3 1.0
CE2 F:PFF504 2.4 40.2 1.0
CE1 F:PFF504 2.4 32.8 1.0
CD1 F:LEU502 3.3 44.3 1.0
O D:MET210 3.6 24.2 1.0
CD2 F:PFF504 3.6 51.5 1.0
CD1 F:PFF504 3.6 44.0 1.0
CB D:LEU214 3.7 28.9 1.0
CA D:LEU214 3.8 31.8 1.0
CD1 D:LEU214 3.9 34.8 1.0
CD2 D:LEU253 3.9 27.4 1.0
N D:LEU214 4.0 38.0 1.0
CG D:LEU253 4.0 26.3 1.0
CB F:LEU502 4.0 37.4 1.0
CG F:PFF504 4.1 48.9 1.0
CG F:LEU502 4.2 30.8 1.0
CG D:LEU214 4.4 26.4 1.0
CG2 D:ILE213 4.5 41.7 1.0
CB D:LEU253 4.5 21.1 1.0
C D:MET210 4.6 31.7 1.0
C D:ILE213 4.6 34.4 1.0
CB D:ILE213 4.6 35.7 1.0
CB D:GLN254 4.8 31.9 1.0
N D:GLN254 4.8 33.9 1.0
CA D:GLN254 4.9 29.2 1.0
C D:LEU253 5.0 26.5 1.0

Reference:

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
Page generated: Wed Jul 31 12:17:01 2024

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