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Fluorine in PDB 2bu9: Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline

Enzymatic activity of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline

All present enzymatic activity of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline:
1.21.3.1;

Protein crystallography data

The structure of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline, PDB code: 2bu9 was solved by A.R.Howard-Jones, P.J.Rutledge, I.J.Clifton, R.M.Adlington, J.E.Baldwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 58.03 / 1.3
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.465, 71.012, 100.768, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 16.8

Other elements in 2bu9:

The structure of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline (pdb code 2bu9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline, PDB code: 2bu9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2bu9

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Fluorine binding site 1 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:13.1
occ:1.00
 F24 A:HFV1333 0.0 13.1 1.0
C37 A:HFV1333 1.4 10.6 1.0
F26 A:HFV1333 2.1 12.4 1.0
F25 A:HFV1333 2.2 12.5 1.0
C32 A:HFV1333 2.3 10.0 1.0
F22 A:HFV1333 2.7 11.0 1.0
OH A:TYR189 2.9 18.8 1.0
C33 A:HFV1333 2.9 10.9 1.0
C30 A:HFV1333 3.7 9.4 1.0
F23 A:HFV1333 3.7 10.8 1.0
CG1 A:VAL100 3.7 14.5 1.0
CZ A:TYR189 3.8 16.7 1.0
O A:HOH2326 4.0 30.3 1.0
CE1 A:TYR189 4.0 15.3 1.0
CG2 A:VAL100 4.1 16.6 1.0
F21 A:HFV1333 4.1 9.6 1.0
CB A:PHE211 4.1 13.0 1.0
C31 A:HFV1333 4.2 10.3 1.0
O42 A:HFV1333 4.2 11.3 1.0
CB A:VAL100 4.2 12.7 1.0
CD1 A:PHE211 4.3 13.2 1.0
N29 A:HFV1333 4.3 10.4 1.0
O A:SER210 4.3 15.3 1.0
CG A:PHE211 4.3 12.8 1.0
C A:SER210 4.9 14.1 1.0
CE2 A:TYR189 4.9 14.3 1.0
CB A:SER210 5.0 14.0 1.0

Fluorine binding site 2 out of 6 in 2bu9

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Fluorine binding site 2 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:12.5
occ:1.00
 F25 A:HFV1333 0.0 12.5 1.0
C37 A:HFV1333 1.3 10.6 1.0
F26 A:HFV1333 2.1 12.4 1.0
F24 A:HFV1333 2.2 13.1 1.0
C32 A:HFV1333 2.3 10.0 1.0
C30 A:HFV1333 2.7 9.4 1.0
C31 A:HFV1333 2.8 10.3 1.0
OH A:TYR189 2.9 18.8 1.0
CB A:PHE211 3.0 13.0 1.0
N29 A:HFV1333 3.1 10.4 1.0
CG A:PHE211 3.2 12.8 1.0
O42 A:HFV1333 3.2 11.3 1.0
O43 A:HFV1333 3.2 13.4 1.0
CD2 A:PHE211 3.6 12.9 1.0
C33 A:HFV1333 3.6 10.9 1.0
CD1 A:PHE211 3.7 13.2 1.0
CG2 A:VAL272 3.9 15.6 1.0
F22 A:HFV1333 4.1 11.0 1.0
F23 A:HFV1333 4.1 10.8 1.0
CZ A:TYR189 4.2 16.7 1.0
C13 A:HFV1333 4.4 10.2 1.0
CB A:VAL272 4.4 12.8 1.0
CE2 A:PHE211 4.4 13.5 1.0
CA A:PHE211 4.4 12.6 1.0
CE1 A:PHE211 4.5 13.3 1.0
F21 A:HFV1333 4.7 9.6 1.0
CG1 A:VAL272 4.7 13.7 1.0
CZ A:PHE211 4.8 13.2 1.0
N A:PHE211 4.8 12.9 1.0
O A:SER210 4.8 15.3 1.0
CE1 A:TYR189 4.9 15.3 1.0
C A:SER210 4.9 14.1 1.0

Fluorine binding site 3 out of 6 in 2bu9

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Fluorine binding site 3 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:12.4
occ:1.00
 F26 A:HFV1333 0.0 12.4 1.0
C37 A:HFV1333 1.3 10.6 1.0
F24 A:HFV1333 2.1 13.1 1.0
F25 A:HFV1333 2.1 12.5 1.0
C32 A:HFV1333 2.4 10.0 1.0
F23 A:HFV1333 2.7 10.8 1.0
C33 A:HFV1333 2.7 10.9 1.0
CD1 A:PHE211 3.0 13.2 1.0
F22 A:HFV1333 3.0 11.0 1.0
N29 A:HFV1333 3.0 10.4 1.0
C30 A:HFV1333 3.1 9.4 1.0
CG A:PHE211 3.3 12.8 1.0
CE1 A:PHE211 3.3 13.3 1.0
CG2 A:THR331 3.5 16.9 1.0
CB A:PHE211 3.8 13.0 1.0
CZ A:PHE211 3.8 13.2 1.0
CD2 A:PHE211 3.9 12.9 1.0
C13 A:HFV1333 3.9 10.2 1.0
F21 A:HFV1333 4.1 9.6 1.0
C31 A:HFV1333 4.1 10.3 1.0
CE2 A:PHE211 4.1 13.5 1.0
CB A:THR331 4.3 16.2 1.0
OH A:TYR189 4.5 18.8 1.0
C12 A:HFV1333 4.5 7.7 1.0
O43 A:HFV1333 4.6 13.4 1.0
O18 A:HFV1333 4.7 11.5 1.0
O42 A:HFV1333 4.7 11.3 1.0

Fluorine binding site 4 out of 6 in 2bu9

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Fluorine binding site 4 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:9.6
occ:1.00
 F21 A:HFV1333 0.0 9.6 1.0
C33 A:HFV1333 1.4 10.9 1.0
F23 A:HFV1333 2.1 10.8 1.0
F22 A:HFV1333 2.2 11.0 1.0
C32 A:HFV1333 2.4 10.0 1.0
C30 A:HFV1333 2.9 9.4 1.0
CD1 A:ILE187 3.0 14.0 1.0
O A:HOH2187 3.1 7.0 0.4
CG1 A:ILE187 3.2 12.8 1.0
O A:HOH2185 3.4 10.9 0.2
O A:HOH2461 3.5 18.5 1.0
CG2 A:ILE187 3.5 13.8 1.0
O18 A:HFV1333 3.6 11.5 1.0
C37 A:HFV1333 3.7 10.6 1.0
N29 A:HFV1333 3.8 10.4 1.0
CB A:ILE187 4.0 13.1 1.0
C13 A:HFV1333 4.0 10.2 1.0
O A:HOH2460 4.0 9.2 0.4
F26 A:HFV1333 4.1 12.4 1.0
F24 A:HFV1333 4.1 13.1 1.0
C31 A:HFV1333 4.1 10.3 1.0
O42 A:HFV1333 4.3 11.3 1.0
CG2 A:VAL100 4.4 16.6 1.0
CB A:SER102 4.6 13.6 1.0
OG A:SER102 4.6 15.7 1.0
F25 A:HFV1333 4.7 12.5 1.0
CG1 A:VAL185 4.8 12.8 1.0
CB A:THR331 4.8 16.2 1.0
OH A:TYR189 4.9 18.8 1.0
OG1 A:THR331 5.0 18.2 1.0

Fluorine binding site 5 out of 6 in 2bu9

Go back to Fluorine Binding Sites List in 2bu9
Fluorine binding site 5 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:10.8
occ:1.00
 F23 A:HFV1333 0.0 10.8 1.0
C33 A:HFV1333 1.3 10.9 1.0
F21 A:HFV1333 2.1 9.6 1.0
F22 A:HFV1333 2.1 11.0 1.0
C32 A:HFV1333 2.4 10.0 1.0
F26 A:HFV1333 2.7 12.4 1.0
O A:HOH2461 2.8 18.5 1.0
C30 A:HFV1333 2.9 9.4 1.0
N29 A:HFV1333 2.9 10.4 1.0
C37 A:HFV1333 3.0 10.6 1.0
O18 A:HFV1333 3.1 11.5 1.0
C13 A:HFV1333 3.1 10.2 1.0
CG2 A:THR331 3.2 16.9 1.0
CB A:THR331 3.2 16.2 1.0
O A:HOH2187 3.3 7.0 0.4
O A:HOH2185 3.4 10.9 0.2
OG1 A:THR331 3.6 18.2 1.0
F24 A:HFV1333 3.7 13.1 1.0
O15 A:HFV1333 4.0 8.4 1.0
F25 A:HFV1333 4.1 12.5 1.0
C12 A:HFV1333 4.1 7.7 1.0
C31 A:HFV1333 4.4 10.3 1.0
O A:HOH2460 4.5 9.2 0.4
CA A:THR331 4.6 15.1 1.0
C10 A:HFV1333 4.7 8.1 1.0
CD1 A:ILE187 4.8 14.0 1.0
N11 A:HFV1333 4.9 8.2 1.0
O A:THR331 4.9 17.9 1.0
O42 A:HFV1333 5.0 11.3 1.0

Fluorine binding site 6 out of 6 in 2bu9

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Fluorine binding site 6 out of 6 in the Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Isopenicillin N Synthase Complexed with L-Aminoadipoyl-L- Cysteinyl-L-Hexafluorovaline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1333

b:11.0
occ:1.00
 F22 A:HFV1333 0.0 11.0 1.0
C33 A:HFV1333 1.3 10.9 1.0
F23 A:HFV1333 2.1 10.8 1.0
F21 A:HFV1333 2.2 9.6 1.0
C32 A:HFV1333 2.4 10.0 1.0
F24 A:HFV1333 2.7 13.1 1.0
C37 A:HFV1333 2.8 10.6 1.0
F26 A:HFV1333 3.0 12.4 1.0
O A:HOH2187 3.2 7.0 0.4
CG1 A:VAL100 3.4 14.5 1.0
O A:HOH2460 3.4 9.2 0.4
CG2 A:VAL100 3.4 16.6 1.0
C30 A:HFV1333 3.7 9.4 1.0
CB A:THR331 3.8 16.2 1.0
O A:HOH2185 3.9 10.9 0.2
CB A:VAL100 4.0 12.7 1.0
F25 A:HFV1333 4.1 12.5 1.0
CG2 A:THR331 4.2 16.9 1.0
O A:THR331 4.3 17.9 1.0
N29 A:HFV1333 4.4 10.4 1.0
CG2 A:ILE187 4.4 13.8 1.0
O A:HOH2461 4.4 18.5 1.0
OG1 A:THR331 4.5 18.2 1.0
OH A:TYR189 4.6 18.8 1.0
CA A:THR331 4.6 15.1 1.0
C31 A:HFV1333 4.9 10.3 1.0
C A:THR331 5.0 16.9 1.0
C13 A:HFV1333 5.0 10.2 1.0
O18 A:HFV1333 5.0 11.5 1.0

Reference:

A.R.Howard-Jones, P.J.Rutledge, I.J.Clifton, R.M.Adlington, J.E.Baldwin. Unique Binding of A Non-Natural L,L,L-Substrate By Isopenicillin N Synthase Biochem.Biophys.Res.Commun. V. 336 702 2005.
ISSN: ISSN 0006-291X
PubMed: 16143309
DOI: 10.1016/J.BBRC.2005.08.155
Page generated: Mon Jul 14 12:43:00 2025

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