Iron in PDB 6zap: Isopenicillin N Synthase in Complex with Fe, O2 and Acv Under Cryo Conditions.

All present enzymatic activity of Isopenicillin N Synthase in Complex with Fe, O2 and Acv Under Cryo Conditions.:
1.21.3.1;

The structure of Isopenicillin N Synthase in Complex with Fe, O2 and Acv Under Cryo Conditions., PDB code: 6zap 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)	59.95 / 1.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.518, 74.46, 101.082, 90, 90, 90
R / Rfree (%)	16.1 / 19.3

The binding sites of Iron atom in the Isopenicillin N Synthase in Complex with Fe, O2 and Acv Under Cryo Conditions. (pdb code 6zap). 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, O2 and Acv Under Cryo Conditions., PDB code: 6zap:

Iron binding site 1 out of 1 in the Isopenicillin N Synthase in Complex with Fe, O2 and Acv Under Cryo Conditions.


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, O2 and Acv Under Cryo Conditions. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe405 b:15.0 occ:1.00 OD1 A:ASP216 2.1 15.3 1.0 O A:HOH625 2.1 15.7 1.0 NE2 A:HIS270 2.2 12.4 1.0 NE2 A:HIS214 2.2 11.5 1.0 O2 A:OXY404 2.2 21.1 0.5 S17 A:ACV403 2.2 20.3 1.0 H332 A:ACV403 2.5 25.4 0.5 CE1 A:HIS270 3.1 12.7 1.0 CG A:ASP216 3.1 12.0 1.0 H161 A:ACV403 3.1 24.5 1.0 H331 A:ACV403 3.1 25.4 0.5 CD2 A:HIS214 3.1 9.7 1.0 CE1 A:HIS214 3.2 12.9 1.0 HE1 A:HIS270 3.2 15.2 1.0 CD2 A:HIS270 3.2 10.1 1.0 O1 A:OXY404 3.2 30.1 0.5 C16 A:ACV403 3.3 20.4 1.0 C33 A:ACV403 3.3 21.1 0.5 HD2 A:HIS214 3.3 11.7 1.0 HE1 A:HIS214 3.4 15.5 1.0 OD2 A:ASP216 3.4 14.2 1.0 H373 A:ACV403 3.4 26.9 0.5 HD2 A:HIS270 3.4 12.1 1.0 H162 A:ACV403 3.7 24.5 1.0 H371 A:ACV403 3.9 26.9 0.5 H333 A:ACV403 4.0 25.4 0.5 C37 A:ACV403 4.0 22.4 0.5 ND1 A:HIS270 4.2 10.7 1.0 HA A:ASP216 4.2 13.4 1.0 C32 A:ACV403 4.2 22.6 0.5 ND1 A:HIS214 4.3 12.7 1.0 O A:HOH787 4.3 26.1 1.0 CG A:HIS214 4.3 10.8 1.0 HE1 A:PHE285 4.3 15.6 1.0 CG A:HIS270 4.3 9.5 1.0 CB A:ASP216 4.4 10.8 1.0 HNT A:ACV403 4.4 26.4 0.5 N29 A:ACV403 4.5 22.0 0.5 HNT A:ACV403 4.5 25.2 0.5 C12 A:ACV403 4.5 20.2 1.0 C13 A:ACV403 4.6 21.9 0.5 N29 A:ACV403 4.6 21.0 0.5 C13 A:ACV403 4.6 21.1 0.5 CA A:ASP216 4.7 11.2 1.0 HG21 A:THR221 4.8 14.7 1.0 O A:HOH731 4.8 21.8 1.0 C32 A:ACV403 4.9 22.5 0.5 HB3 A:ASP216 4.9 12.9 1.0 HD21 A:ASN252 4.9 13.2 1.0 N A:ASP216 4.9 11.3 1.0 HNB A:ACV403 4.9 26.2 1.0 HD1 A:HIS270 4.9 12.8 1.0 H A:ASP216 5.0 13.6 1.0 HE2 A:PHE211 5.0 24.4 1.0 HZ A:PHE285 5.0 13.8 1.0 HB2 A:ASP216 5.0 12.9 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. O2 Exposure of Isopenicillin N Synthase in Complex with Fe and Acv. To Be Published.