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

Enzymatic activity of 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:
2.7.11.1;

Protein crystallography data

The structure of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2uue 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) 91.29 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.563, 113.800, 155.031, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 24.4

Other elements in 2uue:

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

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors (pdb code 2uue). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors, PDB code: 2uue:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2uue

Go back to Chlorine Binding Sites List in 2uue
Chlorine binding site 1 out of 4 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
E:Cl1433

b:62.9
occ:1.00
 CL5 E:GVC1433 0.0 62.9 1.0
C32 E:GVC1433 1.8 61.7 1.0
C31 E:GVC1433 2.7 58.5 1.0
C33 E:GVC1433 2.7 65.7 1.0
C B:GLU220 3.5 42.0 1.0
N B:VAL221 3.5 41.7 1.0
CB B:GLU220 3.6 43.2 1.0
O B:GLU220 3.6 43.7 1.0
CA B:VAL221 3.7 41.6 1.0
CG2 B:VAL221 4.0 38.6 1.0
C30 E:GVC1433 4.0 64.1 1.0
C28 E:GVC1433 4.0 69.6 1.0
CB B:GLU224 4.2 49.7 1.0
CA B:GLU220 4.2 41.4 1.0
C29 E:GVC1433 4.5 69.5 1.0
CB B:VAL221 4.5 38.1 1.0
CG B:GLU224 4.5 63.5 1.0
O B:TRP217 4.6 38.9 1.0
NE1 B:TRP217 4.6 44.0 1.0
OE1 B:GLU224 4.7 82.4 1.0
CG B:GLU220 4.8 53.0 1.0
CD B:GLU220 4.8 76.7 1.0
CD1 B:TRP217 4.9 43.4 1.0
C B:VAL221 4.9 42.3 1.0

Chlorine binding site 2 out of 4 in 2uue

Go back to Chlorine Binding Sites List in 2uue
Chlorine binding site 2 out of 4 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
E:Cl1433

b:79.8
occ:1.00
 CL1 E:GVC1433 0.0 79.8 1.0
C28 E:GVC1433 1.8 69.6 1.0
C33 E:GVC1433 2.8 65.7 1.0
C29 E:GVC1433 2.9 69.5 1.0
C32 E:GVC1433 4.1 61.7 1.0
C30 E:GVC1433 4.2 64.1 1.0
CD B:GLU224 4.4 77.3 1.0
OE2 B:GLU224 4.4 69.3 1.0
CG B:GLU224 4.6 63.5 1.0
C36 E:GVC1433 4.6 57.8 1.0
C31 E:GVC1433 4.6 58.5 1.0
CE2 B:TYR280 4.7 78.1 1.0
OE1 B:GLU224 4.7 82.4 1.0

Chlorine binding site 3 out of 4 in 2uue

Go back to Chlorine Binding Sites List in 2uue
Chlorine binding site 3 out of 4 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 3 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1433

b:66.4
occ:1.00
 CL5 F:GVC1433 0.0 66.4 1.0
C32 F:GVC1433 1.8 69.5 1.0
C31 F:GVC1433 2.7 70.1 1.0
C33 F:GVC1433 2.7 71.9 1.0
C D:GLU220 3.4 45.2 1.0
O D:GLU220 3.4 47.4 1.0
N D:VAL221 3.4 43.9 1.0
CB D:GLU220 3.6 46.6 1.0
CA D:VAL221 3.7 45.1 1.0
CD1 D:ILE281 3.7 68.2 1.0
CG1 D:ILE281 3.9 54.8 1.0
CG2 D:VAL221 3.9 42.4 1.0
C28 F:GVC1433 4.0 75.5 1.0
C30 F:GVC1433 4.0 71.8 1.0
CA D:GLU220 4.2 43.0 1.0
CB D:GLU224 4.2 49.7 1.0
CB D:VAL221 4.5 40.0 1.0
C29 F:GVC1433 4.5 71.5 1.0
NE1 D:TRP217 4.6 42.4 1.0
O D:TRP217 4.6 39.4 1.0
CG D:GLU224 4.8 65.1 1.0
OE1 D:GLU220 4.8 73.1 1.0
CG D:GLU220 4.9 62.2 1.0
C D:VAL221 4.9 44.3 1.0
CD1 D:TRP217 5.0 44.6 1.0

Chlorine binding site 4 out of 4 in 2uue

Go back to Chlorine Binding Sites List in 2uue
Chlorine binding site 4 out of 4 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 4 of Replace: A Strategy For Iterative Design of Cyclin Binding Groove Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1433

b:80.7
occ:1.00
 CL1 F:GVC1433 0.0 80.7 1.0
C28 F:GVC1433 1.8 75.5 1.0
C33 F:GVC1433 2.8 71.9 1.0
C29 F:GVC1433 2.8 71.5 1.0
C32 F:GVC1433 4.0 69.5 1.0
C30 F:GVC1433 4.1 71.8 1.0
OE2 D:GLU224 4.1 89.4 1.0
C31 F:GVC1433 4.6 70.1 1.0
C36 F:GVC1433 4.7 75.2 1.0

Reference:

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
Page generated: Sat Jul 20 11:23:30 2024

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