Chlorine in PDB 2v22: Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors

All present enzymatic activity of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors:
2.7.1.37;

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2v22 was solved by M.J.Andrews, G.Kontopidis, C.Mcinnes, A.Plater, L.Innes, A.Cowan, P.Jewsbury, P.M.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.693, 113.571, 156.025, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 27.7

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors (pdb code 2v22). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2v22:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1433 b:77.0 occ:0.85 CL B:C351433 0.0 77.0 0.8 C35 B:C351433 1.7 67.0 0.8 C34 B:C351433 2.7 61.0 0.8 C36 B:C351433 2.7 66.1 0.8 CB B:GLU224 3.6 55.6 1.0 CG B:GLU224 3.7 65.4 1.0 OE1 B:GLU224 3.7 83.0 1.0 O B:GLU220 3.8 45.6 1.0 C33 B:C351433 3.9 60.5 0.8 CD B:GLU224 4.0 80.3 1.0 C37 B:C351433 4.0 60.8 0.8 C B:GLU220 4.1 48.4 1.0 CB B:GLU220 4.3 51.2 1.0 N B:VAL221 4.3 46.3 1.0 CA B:VAL221 4.4 42.7 1.0 C32 B:C351433 4.4 57.6 0.8 OE1 B:GLU220 4.6 78.6 1.0 CD B:GLU220 4.7 71.2 1.0 CG B:GLU220 4.8 64.0 1.0 CA B:GLU220 4.8 54.9 1.0 OE2 B:GLU224 4.9 73.3 1.0 CA B:GLU224 4.9 54.0 1.0

Chlorine binding site 2 out of 2 in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1433 b:88.8 occ:1.00 CL D:C351433 0.0 88.8 1.0 C35 D:C351433 1.7 92.0 1.0 C34 D:C351433 2.6 98.3 1.0 C36 D:C351433 2.7 92.8 1.0 O D:HOH2022 3.6 50.1 1.0 CG D:GLU224 3.8 69.7 1.0 CB D:GLU224 3.8 51.4 1.0 OE1 D:GLU220 3.8 92.3 1.0 C33 D:C351433 3.9 96.4 1.0 C37 D:C351433 4.0 96.7 1.0 O D:GLU220 4.1 46.8 1.0 OE1 D:GLU224 4.1 0.5 1.0 CD D:GLU224 4.2 92.7 1.0 CB D:GLU220 4.3 50.1 1.0 C D:GLU220 4.4 43.9 1.0 CD1 D:ILE281 4.5 71.8 1.0 C32 D:C351433 4.5 92.9 1.0 CD D:GLU220 4.8 86.1 1.0 CA D:GLU220 4.9 46.7 1.0 N D:VAL221 4.9 46.0 1.0 CG D:GLU220 5.0 65.0 1.0

M.J.Andrews, G.Kontopidis, C.Mcinnes, A.Plater, L.Innes, A.Cowan, P.Jewsbury, P.M.Fischer. Replace: A Strategy For Iterative Design of Cyclin- Binding Groove Inhibitors Chembiochem V. 7 1909 2006.
ISSN: ISSN 1439-4227
PubMed: 17051658
DOI: 10.1002/CBIC.200600189