Iron in PDB 6zao: Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen.

All present enzymatic activity of Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen.:
1.21.3.1;

The structure of Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen., PDB code: 6zao was solved by P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.85 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.01, 74.53, 101.11, 90, 90, 90
R / Rfree (%)	17.7 / 21.8

The binding sites of Iron atom in the Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen. (pdb code 6zao). 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 Structure in Complex with Fe and Ipn Exposed to Dioxygen., PDB code: 6zao:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen.


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 Structure in Complex with Fe and Ipn Exposed to Dioxygen. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe404 b:23.8 occ:0.40 NE2 A:HIS214 1.9 27.1 1.0 OD1 A:ASP216 2.2 25.5 1.0 O A:HOH565 2.3 31.2 1.0 NE2 A:HIS270 2.4 28.0 1.0 S17 A:IP1405 2.7 61.4 1.0 H331 A:IP1405 2.7 73.5 1.0 CE1 A:HIS214 2.7 24.9 1.0 HE1 A:HIS214 2.8 29.9 1.0 CD2 A:HIS214 3.1 27.0 1.0 CD2 A:HIS270 3.2 27.3 1.0 CG A:ASP216 3.2 20.1 1.0 H332 A:IP1405 3.2 73.5 1.0 C33 A:IP1405 3.2 61.2 1.0 CE1 A:HIS270 3.3 27.9 1.0 HD2 A:HIS270 3.3 32.8 1.0 H16 A:IP1405 3.4 76.6 1.0 HD2 A:HIS214 3.4 32.4 1.0 HE1 A:HIS270 3.5 33.5 1.0 C32 A:IP1405 3.5 61.8 1.0 OD2 A:ASP216 3.6 19.3 1.0 C16 A:IP1405 3.6 63.8 1.0 H373 A:IP1405 3.7 74.4 1.0 ND1 A:HIS214 3.9 26.0 1.0 CG A:HIS214 4.1 26.0 1.0 C37 A:IP1405 4.1 62.0 1.0 CG A:HIS270 4.2 25.4 1.0 ND1 A:HIS270 4.3 23.2 1.0 H333 A:IP1405 4.3 73.5 1.0 HA A:ASP216 4.3 23.2 1.0 HE1 A:PHE285 4.4 19.7 1.0 H11 A:IP1405 4.5 73.1 1.0 CB A:ASP216 4.5 17.1 1.0 HD1 A:HIS214 4.6 31.2 1.0 H372 A:IP1405 4.7 74.4 1.0 N29 A:IP1405 4.8 63.1 1.0 CA A:ASP216 4.8 19.3 1.0 C30 A:IP1405 4.8 57.2 1.0 C12 A:IP1405 4.9 62.9 1.0 N A:ASP216 4.9 17.1 1.0 HG21 A:THR221 4.9 23.8 1.0 H A:ASP216 4.9 20.5 1.0 O A:HOH726 4.9 38.1 1.0 HZ A:PHE285 5.0 20.9 1.0 HE2 A:PHE211 5.0 54.7 1.0

P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield. Isopenicillin N Synthase Structure in Complex with Fe and Ipn Exposed to Dioxygen To Be Published.