Atomistry » Fluorine » PDB 2bcj-2dux » 2bu9
Atomistry »
  Fluorine »
    PDB 2bcj-2dux »
      2bu9 »

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

Go back to Fluorine Binding Sites List in 2bu9
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

Go back to Fluorine Binding Sites List in 2bu9
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

Go back to Fluorine Binding Sites List in 2bu9
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

Go back to Fluorine Binding Sites List in 2bu9
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

Go back to Fluorine Binding Sites List in 2bu9
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: Wed Jul 31 13:53:19 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy