Iron in PDB 6zan: Isopenicillin N Synthase in Complex with Fe, the Oxygen Surrogate No and Acv.

All present enzymatic activity of Isopenicillin N Synthase in Complex with Fe, the Oxygen Surrogate No and Acv.:
1.21.3.1;

The structure of Isopenicillin N Synthase in Complex with Fe, the Oxygen Surrogate No and Acv., PDB code: 6zan 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)	59.93 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.236, 74.404, 101.114, 90, 90, 90
R / Rfree (%)	16.6 / 18.8

The binding sites of Iron atom in the Isopenicillin N Synthase in Complex with Fe, the Oxygen Surrogate No and Acv. (pdb code 6zan). 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 in Complex with Fe, the Oxygen Surrogate No and Acv., PDB code: 6zan:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase in Complex with Fe, the Oxygen Surrogate No and Acv.


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 in Complex with Fe, the Oxygen Surrogate No and Acv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:15.4 occ:1.00 N A:NO407 1.9 22.4 0.8 OD1 A:ASP216 2.1 17.3 1.0 NE2 A:HIS214 2.2 17.5 1.0 O A:HOH566 2.2 20.0 1.0 NE2 A:HIS270 2.2 16.1 1.0 S17 A:ACV406 2.3 19.3 0.9 H161 A:ACV406 3.0 26.7 0.9 O A:NO407 3.1 28.4 0.8 H373 A:ACV406 3.1 34.3 0.9 CG A:ASP216 3.1 15.3 1.0 CE1 A:HIS214 3.1 16.4 1.0 CE1 A:HIS270 3.1 14.7 1.0 CD2 A:HIS214 3.1 15.9 1.0 CD2 A:HIS270 3.2 14.4 1.0 C16 A:ACV406 3.2 22.2 0.9 HE1 A:HIS270 3.3 17.7 1.0 HE1 A:HIS214 3.3 19.7 1.0 HD2 A:HIS214 3.3 19.1 1.0 HD2 A:HIS270 3.4 17.3 1.0 OD2 A:ASP216 3.5 15.5 1.0 H162 A:ACV406 3.6 26.7 0.9 H332 A:ACV406 3.9 39.7 0.9 C37 A:ACV406 4.1 28.6 0.9 H371 A:ACV406 4.1 34.3 0.9 HNT A:ACV406 4.2 35.7 0.9 ND1 A:HIS214 4.2 16.4 1.0 ND1 A:HIS270 4.2 14.4 1.0 HA A:ASP216 4.2 15.7 1.0 CG A:HIS214 4.3 16.2 1.0 CG A:HIS270 4.3 14.3 1.0 O A:HOH751 4.3 29.3 1.0 HE1 A:PHE285 4.4 17.9 1.0 CB A:ASP216 4.4 13.7 1.0 C12 A:ACV406 4.6 25.8 0.9 N29 A:ACV406 4.6 29.7 0.9 C33 A:ACV406 4.6 33.1 0.9 H372 A:ACV406 4.7 34.3 0.9 H331 A:ACV406 4.7 39.7 0.9 CA A:ASP216 4.7 13.1 1.0 O A:HOH723 4.8 22.9 1.0 C13 A:ACV406 4.8 30.9 0.9 HE2 A:PHE211 4.8 37.1 1.0 HNB A:ACV406 4.9 33.0 0.9 HG21 A:THR221 4.9 15.3 1.0 C32 A:ACV406 4.9 31.8 0.9 N A:ASP216 4.9 13.4 1.0 HB3 A:ASP216 4.9 16.5 1.0 H A:ASP216 5.0 16.1 1.0 HD1 A:HIS270 5.0 17.3 1.0 HD1 A:HIS214 5.0 19.7 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. Nitric Oxide Complex of Isopenicillin N Synthase Structure in Complex with Fe and Acv. To Be Published.