Cadmium in PDB 6zw8: Isopenicillin N Synthase in Complex with Cd and Acv.

All present enzymatic activity of Isopenicillin N Synthase in Complex with Cd and Acv.:
1.21.3.1;

The structure of Isopenicillin N Synthase in Complex with Cd and Acv., PDB code: 6zw8 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)	69.82 / 1.22
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.239, 101.239, 115.451, 90, 90, 120
R / Rfree (%)	16.8 / 17.7

The binding sites of Cadmium atom in the Isopenicillin N Synthase in Complex with Cd and Acv. (pdb code 6zw8). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total only one binding site of Cadmium was determined in the Isopenicillin N Synthase in Complex with Cd and Acv., PDB code: 6zw8:

Cadmium binding site 1 out of 1 in the Isopenicillin N Synthase in Complex with Cd and Acv.


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Isopenicillin N Synthase in Complex with Cd and Acv. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd401 b:15.2 occ:0.90 OD1 A:ASP216 2.3 14.9 1.0 NE2 A:HIS270 2.3 13.6 1.0 O A:HOH638 2.3 16.9 1.0 NE2 A:HIS214 2.4 14.8 1.0 S17 A:ACV409 2.5 16.6 1.0 H372 A:ACV409 2.9 22.8 1.0 CE1 A:HIS270 3.2 13.8 1.0 CG A:ASP216 3.2 14.6 1.0 CD2 A:HIS214 3.2 15.3 1.0 HD2 A:HIS214 3.2 18.4 1.0 H162 A:ACV409 3.2 16.4 1.0 HE1 A:HIS270 3.2 16.6 1.0 H373 A:ACV409 3.3 22.8 1.0 CD2 A:HIS270 3.4 13.7 1.0 H331 A:ACV409 3.4 22.0 1.0 OD2 A:ASP216 3.4 14.1 1.0 CE1 A:HIS214 3.4 15.1 1.0 C16 A:ACV409 3.5 13.7 1.0 HD2 A:HIS270 3.6 16.5 1.0 C37 A:ACV409 3.6 19.0 1.0 HE1 A:HIS214 3.7 18.1 1.0 H161 A:ACV409 3.9 16.4 1.0 H332 A:ACV409 4.1 22.0 1.0 C33 A:ACV409 4.2 18.4 1.0 HA A:ASP216 4.2 19.0 1.0 ND1 A:HIS270 4.3 14.2 1.0 O A:HOH879 4.4 20.0 1.0 HE1 A:PHE285 4.4 15.6 1.0 H371 A:ACV409 4.4 22.8 1.0 CG A:HIS214 4.4 16.0 1.0 CG A:HIS270 4.4 14.2 1.0 C32 A:ACV409 4.5 17.1 1.0 CB A:ASP216 4.5 15.1 1.0 ND1 A:HIS214 4.5 15.8 1.0 HNT A:ACV409 4.5 18.4 1.0 N29 A:ACV409 4.7 15.3 1.0 HG21 A:THR221 4.7 16.0 1.0 CA A:ASP216 4.8 15.9 1.0 C12 A:ACV409 4.8 14.7 1.0 C13 A:ACV409 4.9 14.5 1.0 HB3 A:ASP216 4.9 18.2 1.0 HD21 A:ASN252 4.9 19.1 1.0 O A:HOH777 4.9 16.4 1.0 N A:ASP216 5.0 16.4 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 in Complex with Cd and Acv. To Be Published.