Iron in PDB 2vbd: Isopenicillin N Synthase with Substrate Analogue L,L,L- Acomp (Unexposed)

All present enzymatic activity of Isopenicillin N Synthase with Substrate Analogue L,L,L- Acomp (Unexposed):
1.21.3.1;

The structure of Isopenicillin N Synthase with Substrate Analogue L,L,L- Acomp (Unexposed), PDB code: 2vbd was solved by W.Ge, I.J.Clifton, R.M.Adlington, J.E.Baldwin, P.J.Rutledge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.22 / 2.0
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.537, 71.314, 100.651, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 21.6

The binding sites of Iron atom in the Isopenicillin N Synthase with Substrate Analogue L,L,L- Acomp (Unexposed) (pdb code 2vbd). 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 with Substrate Analogue L,L,L- Acomp (Unexposed), PDB code: 2vbd:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase with Substrate Analogue L,L,L- Acomp (Unexposed)


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 with Substrate Analogue L,L,L- Acomp (Unexposed) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1332 b:12.3 occ:1.00 OD1 A:ASP216 2.1 8.1 1.0 NE2 A:HIS214 2.2 9.3 1.0 O A:HOH2212 2.2 8.4 1.0 O A:HOH2149 2.2 7.5 1.0 NE2 A:HIS270 2.3 10.2 1.0 SAI A:V101333 2.5 14.5 1.0 CG A:ASP216 3.1 9.7 1.0 CE1 A:HIS214 3.1 11.7 1.0 CD2 A:HIS214 3.2 10.2 1.0 CE1 A:HIS270 3.2 14.5 1.0 CD2 A:HIS270 3.3 11.7 1.0 OD2 A:ASP216 3.3 8.2 1.0 CAK A:V101333 3.4 18.0 1.0 ND1 A:HIS214 4.3 8.8 1.0 CG A:HIS214 4.4 10.1 1.0 ND1 A:HIS270 4.4 8.9 1.0 CG A:HIS270 4.4 11.4 1.0 CB A:ASP216 4.4 10.3 1.0 OAH A:V101333 4.5 27.4 1.0 O A:HOH2169 4.5 21.6 1.0 CA A:ASP216 4.7 10.3 1.0 CAW A:V101333 4.8 18.3 1.0 O A:HOH2150 4.8 15.9 1.0 N A:ASP216 5.0 11.9 1.0

W.Ge, I.J.Clifton, J.E.Stok, R.M.Adlington, J.E.Baldwin, P.J.Rutledge. The Crystal Structure of An Lll-Configured Depsipeptide Substrate Analogue Bound to Isopenicillin N Synthase. Org.Biomol.Chem. V. 8 122 2010.
ISSN: ISSN 1477-0520
PubMed: 20024142
DOI: 10.1039/B910170E