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Iron in PDB 1w3x: Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar)

Enzymatic activity of Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar)

All present enzymatic activity of Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar):
1.21.3.1;

Protein crystallography data

The structure of Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar), PDB code: 1w3x was solved by A.Daruzzaman, I.J.Clifton, P.J.Rutledge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.74 / 1.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.513, 70.789, 100.813, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 18.3

Iron Binding Sites:

The binding sites of Iron atom in the Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar) (pdb code 1w3x). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar), PDB code: 1w3x:

Iron binding site 1 out of 1 in 1w3x

Go back to Iron Binding Sites List in 1w3x
Iron binding site 1 out of 1 in the Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Isopenicillin N Synthase D-(L-A-Aminoadipoyl)-(3R)-Methyl-L- Cysteine D-A-Hydroxyisovaleryl Ester Complex (Oxygen Exposed 5 Minutes 20 Bar) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1332

b:18.6
occ:1.00
 O A:HOH2180 2.1 22.6 1.0
NE2 A:HIS214 2.2 16.4 1.0
O31 A:W2X1333 2.2 36.0 1.0
OD1 A:ASP216 2.2 17.0 1.0
NE2 A:HIS270 2.3 16.2 1.0
S17 A:W2X1333 2.3 23.1 1.0
CD2 A:HIS214 3.1 16.9 1.0
CE1 A:HIS214 3.1 16.6 1.0
CG A:ASP216 3.2 16.4 1.0
CE1 A:HIS270 3.3 16.9 1.0
CD2 A:HIS270 3.3 14.8 1.0
OD2 A:ASP216 3.5 13.9 1.0
C37 A:W2X1333 3.5 33.1 1.0
C16 A:W2X1333 3.6 27.6 1.0
C33 A:W2X1333 3.9 27.2 1.0
C25 A:W2X1333 4.1 31.4 1.0
ND1 A:HIS214 4.2 15.8 1.0
CG A:HIS214 4.3 15.4 1.0
C32 A:W2X1333 4.3 30.2 1.0
O A:HOH2208 4.3 29.3 1.0
ND1 A:HIS270 4.4 13.8 1.0
CG A:HIS270 4.4 13.7 1.0
CB A:ASP216 4.5 14.5 1.0
O29 A:W2X1333 4.5 23.6 1.0
CA A:ASP216 4.8 14.1 1.0
C12 A:W2X1333 4.8 24.1 1.0
C13 A:W2X1333 4.8 23.6 1.0
O A:HOH2182 4.9 20.4 1.0
N A:ASP216 4.9 14.8 1.0

Reference:

A.Daruzzaman, I.J.Clifton, R.M.Adlington, J.E.Baldwin, P.J.Rutledge. Unexpected Oxidation of A Depsipeptide Substrate Analogue in Crystalline Isopenicillin N Synthase. Chembiochem V. 7 351 2006.
ISSN: ISSN 1439-4227
PubMed: 16444759
DOI: 10.1002/CBIC.200500282
Page generated: Sat Aug 3 16:26:43 2024

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