Fluorine in PDB 3ktk: Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form

All present enzymatic activity of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form:
3.4.21.92;

The structure of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form, PDB code: 3ktk was solved by B.-G.Lee, H.Brotz-Oesterhelt, H.K.Song, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	97.171, 97.241, 100.035, 71.51, 73.89, 77.30
R / Rfree (%)	26.9 / 29.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Fluorine atom in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form (pdb code 3ktk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 28 binding sites of Fluorine where determined in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form, PDB code: 3ktk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ O:F2 b:37.9 occ:1.00 F1 O:WFP2 0.0 37.9 1.0 CE1 O:WFP2 1.3 36.2 1.0 CZ O:WFP2 2.4 35.1 1.0 CD1 O:WFP2 2.4 38.0 1.0 CA A:THR79 3.2 26.9 1.0 OG1 A:THR79 3.2 24.1 1.0 CB A:PHE82 3.4 29.6 1.0 CB A:THR79 3.5 26.4 1.0 CG2 A:THR79 3.5 27.2 1.0 CD1 B:LEU114 3.7 34.6 1.0 CE2 O:WFP2 3.8 35.8 1.0 CG O:WFP2 3.8 38.3 1.0 CG A:PHE82 3.8 30.4 1.0 N A:THR79 3.8 27.9 1.0 CD2 B:LEU114 3.9 32.4 1.0 O A:ASP78 4.0 26.4 1.0 CD2 A:PHE82 4.0 30.6 1.0 C A:ASP78 4.2 28.0 1.0 CD2 A:LEU48 4.2 32.1 1.0 CD2 O:WFP2 4.3 38.3 1.0 C A:THR79 4.3 27.8 1.0 O A:THR79 4.4 29.1 1.0 CG B:LEU114 4.5 33.4 1.0 CD1 A:PHE82 4.6 30.0 1.0 CA A:PHE82 4.8 31.2 1.0 F2 O:WFP2 4.9 36.1 1.0 CB O:WFP2 5.0 40.6 1.0 CE2 A:PHE82 5.0 30.5 1.0

Fluorine binding site 2 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ O:F2 b:36.1 occ:1.00 F2 O:WFP2 0.0 36.1 1.0 CE2 O:WFP2 1.4 35.8 1.0 CZ O:WFP2 2.4 35.1 1.0 CD2 O:WFP2 2.4 38.3 1.0 CD1 B:ILE92 3.4 33.6 1.0 CB B:ILE92 3.5 30.7 1.0 CG2 B:ILE92 3.5 30.3 1.0 CD2 B:TYR62 3.7 35.5 1.0 CG1 B:ILE92 3.7 33.0 1.0 CE1 O:WFP2 3.8 36.2 1.0 CG O:WFP2 3.8 38.3 1.0 CG1 A:VAL44 3.9 32.1 1.0 CE2 B:TYR62 4.0 36.4 1.0 CG B:TYR62 4.0 34.6 1.0 CD1 A:LEU48 4.3 32.8 1.0 CD1 O:WFP2 4.3 38.0 1.0 CG2 B:ILE90 4.4 29.2 1.0 CB B:TYR62 4.4 33.4 1.0 CZ B:TYR62 4.6 36.5 1.0 CD1 B:TYR62 4.7 34.8 1.0 CD1 B:LEU114 4.9 34.6 1.0 F1 O:WFP2 4.9 37.9 1.0 CE B:MET30 4.9 27.4 1.0 CA B:ILE92 4.9 30.1 1.0 CE1 B:TYR62 4.9 35.8 1.0 OG1 A:THR79 5.0 24.1 1.0

Fluorine binding site 3 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ P:F2 b:34.2 occ:1.00 F1 P:WFP2 0.0 34.2 1.0 CE1 P:WFP2 1.4 32.8 1.0 CZ P:WFP2 2.4 32.2 1.0 CD1 P:WFP2 2.5 33.0 1.0 CB G:PHE82 3.2 29.5 1.0 CA G:THR79 3.4 26.3 1.0 CG G:PHE82 3.5 29.4 1.0 CD2 A:LEU114 3.5 31.8 1.0 OG1 G:THR79 3.6 26.7 1.0 CD1 A:LEU114 3.7 34.7 1.0 CD2 G:PHE82 3.8 29.3 1.0 CE2 P:WFP2 3.8 32.5 1.0 CG P:WFP2 3.8 33.7 1.0 CB G:THR79 3.9 27.1 1.0 CG2 G:THR79 3.9 27.9 1.0 O G:ASP78 4.0 26.1 1.0 N G:THR79 4.1 26.6 1.0 CG A:LEU114 4.3 33.2 1.0 C G:ASP78 4.3 26.9 1.0 CD1 G:PHE82 4.3 28.3 1.0 CD2 P:WFP2 4.3 33.2 1.0 CD2 G:LEU48 4.4 33.5 1.0 C G:THR79 4.5 26.1 1.0 O G:THR79 4.5 25.2 1.0 CA G:PHE82 4.7 29.4 1.0 CE2 G:PHE82 4.7 27.8 1.0 F2 P:WFP2 4.9 33.1 1.0

Fluorine binding site 4 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ P:F2 b:33.1 occ:1.00 F2 P:WFP2 0.0 33.1 1.0 CE2 P:WFP2 1.3 32.5 1.0 CD2 P:WFP2 2.4 33.2 1.0 CZ P:WFP2 2.5 32.2 1.0 CD1 A:ILE92 3.3 33.4 1.0 CB A:ILE92 3.6 29.3 1.0 CG1 G:VAL44 3.6 29.5 1.0 CG2 A:ILE92 3.7 29.3 1.0 CG1 A:ILE92 3.7 30.6 1.0 CG P:WFP2 3.8 33.7 1.0 CE1 P:WFP2 3.8 32.8 1.0 CD2 A:TYR62 3.9 33.7 1.0 CD1 G:LEU48 4.0 34.0 1.0 CE2 A:TYR62 4.1 34.0 1.0 CD1 P:WFP2 4.3 33.0 1.0 CG A:TYR62 4.3 32.7 1.0 CG2 A:ILE90 4.7 26.3 1.0 CD1 A:LEU114 4.8 34.7 1.0 CB A:TYR62 4.8 31.0 1.0 CZ A:TYR62 4.8 33.1 1.0 OG1 G:THR79 4.8 26.7 1.0 F1 P:WFP2 4.9 34.2 1.0 CD1 A:TYR62 5.0 33.5 1.0 CB G:VAL44 5.0 31.0 1.0

Fluorine binding site 5 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ Q:F2 b:38.3 occ:1.00 F1 Q:WFP2 0.0 38.3 1.0 CE1 Q:WFP2 1.3 37.0 1.0 CZ Q:WFP2 2.4 37.7 1.0 CD1 Q:WFP2 2.4 37.2 1.0 CB E:PHE82 3.3 28.8 1.0 CA E:THR79 3.3 27.3 1.0 CD1 F:LEU114 3.4 34.8 1.0 CD2 F:LEU114 3.5 31.1 1.0 OG1 E:THR79 3.5 28.9 1.0 CG E:PHE82 3.7 27.4 1.0 CE2 Q:WFP2 3.8 37.3 1.0 O E:ASP78 3.8 24.8 1.0 CG Q:WFP2 3.8 38.8 1.0 CB E:THR79 3.8 27.6 1.0 N E:THR79 3.8 26.6 1.0 CG2 E:THR79 4.0 31.1 1.0 C E:ASP78 4.0 26.2 1.0 CD2 E:PHE82 4.0 27.0 1.0 CG F:LEU114 4.1 33.6 1.0 CD2 Q:WFP2 4.3 37.3 1.0 CD1 E:PHE82 4.4 28.9 1.0 C E:THR79 4.4 26.4 1.0 O E:THR79 4.5 25.7 1.0 CD2 E:LEU48 4.7 35.3 1.0 CA E:PHE82 4.7 31.0 1.0 F2 Q:WFP2 4.8 38.2 1.0 CB Q:WFP2 5.0 40.0 1.0 CB E:ASP78 5.0 26.8 1.0

Fluorine binding site 6 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ Q:F2 b:38.2 occ:1.00 F2 Q:WFP2 0.0 38.2 1.0 CE2 Q:WFP2 1.3 37.3 1.0 CZ Q:WFP2 2.4 37.7 1.0 CD2 Q:WFP2 2.4 37.3 1.0 CG1 E:VAL44 3.1 28.5 1.0 CD1 F:ILE92 3.1 34.9 1.0 CD1 E:LEU48 3.7 35.8 1.0 CE1 Q:WFP2 3.8 37.0 1.0 CG Q:WFP2 3.8 38.8 1.0 CG1 F:ILE92 3.8 32.5 1.0 CB F:ILE92 3.8 29.6 1.0 CG2 F:ILE92 3.9 29.6 1.0 CD2 F:TYR62 3.9 33.4 1.0 CE2 F:TYR62 4.2 34.3 1.0 CD1 Q:WFP2 4.3 37.2 1.0 OG1 E:THR79 4.4 28.9 1.0 CB E:VAL44 4.5 29.7 1.0 CG F:TYR62 4.6 33.4 1.0 CG E:LEU48 4.7 35.8 1.0 CE F:MET30 4.8 27.3 1.0 F1 Q:WFP2 4.8 38.3 1.0 CG2 E:VAL44 5.0 31.1 1.0 CD1 F:LEU114 5.0 34.8 1.0 CZ F:TYR62 5.0 34.0 1.0

Fluorine binding site 7 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ R:F2 b:44.0 occ:1.00 F1 R:WFP2 0.0 44.0 1.0 CE1 R:WFP2 1.4 44.5 1.0 CZ R:WFP2 2.4 45.3 1.0 CD1 R:WFP2 2.5 44.6 1.0 CB B:PHE82 3.2 30.9 1.0 CA B:THR79 3.4 29.6 1.0 CG B:PHE82 3.5 31.0 1.0 OG1 B:THR79 3.5 28.3 1.0 CD2 C:LEU114 3.7 33.9 1.0 CD1 C:LEU114 3.7 35.4 1.0 CD2 B:PHE82 3.7 30.6 1.0 CE2 R:WFP2 3.8 45.1 1.0 CB B:THR79 3.8 29.4 1.0 CG2 B:THR79 3.8 31.1 1.0 CG R:WFP2 3.8 45.1 1.0 O B:ASP78 3.9 28.6 1.0 N B:THR79 4.0 29.2 1.0 C B:ASP78 4.2 29.0 1.0 CD1 B:PHE82 4.3 31.9 1.0 CD2 B:LEU48 4.3 37.7 1.0 CD2 R:WFP2 4.3 45.5 1.0 CG C:LEU114 4.3 34.5 1.0 C B:THR79 4.4 28.9 1.0 O B:THR79 4.4 28.6 1.0 CA B:PHE82 4.6 32.1 1.0 CE2 B:PHE82 4.7 32.4 1.0 F2 R:WFP2 4.9 45.0 1.0

Fluorine binding site 8 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ R:F2 b:45.0 occ:1.00 F2 R:WFP2 0.0 45.0 1.0 CE2 R:WFP2 1.3 45.1 1.0 CD2 R:WFP2 2.4 45.5 1.0 CZ R:WFP2 2.4 45.3 1.0 CD1 C:ILE92 3.1 34.2 1.0 CB C:ILE92 3.4 30.9 1.0 CG1 B:VAL44 3.4 31.2 1.0 CG1 C:ILE92 3.5 32.7 1.0 CG2 C:ILE92 3.6 30.7 1.0 CG R:WFP2 3.8 45.1 1.0 CE1 R:WFP2 3.8 44.5 1.0 CD1 B:LEU48 3.9 36.9 1.0 CD2 C:TYR62 4.1 32.0 1.0 CD1 R:WFP2 4.3 44.6 1.0 CE2 C:TYR62 4.4 33.1 1.0 CD1 C:LEU114 4.5 35.4 1.0 CG C:TYR62 4.6 31.8 1.0 OG1 B:THR79 4.6 28.3 1.0 CG2 C:ILE90 4.7 25.6 1.0 CB B:VAL44 4.8 31.8 1.0 F1 R:WFP2 4.9 44.0 1.0 CA C:ILE92 4.9 30.0 1.0 CG B:LEU48 5.0 38.7 1.0 CB C:TYR62 5.0 30.7 1.0

Fluorine binding site 9 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ S:F2 b:45.5 occ:1.00 F1 S:WFP2 0.0 45.5 1.0 CE1 S:WFP2 1.4 45.1 1.0 CZ S:WFP2 2.4 45.2 1.0 CD1 S:WFP2 2.5 44.2 1.0 CA C:THR79 3.3 28.6 1.0 CB C:PHE82 3.3 29.5 1.0 OG1 C:THR79 3.4 31.7 1.0 CG C:PHE82 3.6 28.4 1.0 CB C:THR79 3.7 30.3 1.0 CD1 D:LEU114 3.7 33.9 1.0 CG2 C:THR79 3.7 31.7 1.0 CD2 D:LEU114 3.7 32.7 1.0 CE2 S:WFP2 3.8 45.5 1.0 CG S:WFP2 3.8 44.2 1.0 CD2 C:PHE82 3.9 27.4 1.0 N C:THR79 4.0 27.7 1.0 O C:ASP78 4.0 25.4 1.0 C C:ASP78 4.2 27.3 1.0 CD2 C:LEU48 4.2 35.5 1.0 CD2 S:WFP2 4.3 44.5 1.0 CG D:LEU114 4.3 33.2 1.0 C C:THR79 4.4 29.1 1.0 O C:THR79 4.4 29.7 1.0 CD1 C:PHE82 4.4 28.6 1.0 CA C:PHE82 4.7 31.5 1.0 CE2 C:PHE82 4.8 27.3 1.0 F2 S:WFP2 4.9 43.4 1.0

Fluorine binding site 10 out of 28 in the Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Clpp in Complex with ADEP2 in Triclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ S:F2 b:43.4 occ:1.00 F2 S:WFP2 0.0 43.4 1.0 CE2 S:WFP2 1.4 45.5 1.0 CD2 S:WFP2 2.5 44.5 1.0 CZ S:WFP2 2.5 45.2 1.0 CD1 D:ILE92 3.1 34.5 1.0 CB D:ILE92 3.3 29.5 1.0 CG2 D:ILE92 3.4 29.1 1.0 CG1 D:ILE92 3.5 31.8 1.0 CG S:WFP2 3.8 44.2 1.0 CE1 S:WFP2 3.8 45.1 1.0 CG1 C:VAL44 3.8 32.3 1.0 CD2 D:TYR62 3.9 35.3 1.0 CE2 D:TYR62 4.3 36.9 1.0 CD1 C:LEU48 4.3 35.1 1.0 CG D:TYR62 4.3 34.6 1.0 CD1 S:WFP2 4.3 44.2 1.0 CG2 D:ILE90 4.5 24.2 1.0 CD1 D:LEU114 4.6 33.9 1.0 CB D:TYR62 4.6 32.8 1.0 CA D:ILE92 4.7 28.5 1.0 F1 S:WFP2 4.9 45.5 1.0 OG1 C:THR79 4.9 31.7 1.0 CZ D:TYR62 4.9 36.9 1.0 CD1 D:TYR62 4.9 34.9 1.0 CE D:MET30 4.9 31.1 1.0

B.-G.Lee, E.Y.Park, K.-E.Lee, H.Jeon, K.H.Sung, H.Paulsen, H.Rubsamen-Schaeff, H.Brotz-Oesterhelt, H.K.Song. Structures of Clpp in Complex with Acyldepsipeptide Antibiotics Reveal Its Activation Mechanism Nat.Struct.Mol.Biol. V. 17 471 2010.
ISSN: ISSN 1545-9993
PubMed: 20305655
DOI: 10.1038/NSMB.1787