6ZAK

Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.

Summary for 6ZAK

• Entry DOI: 10.2210/pdb6zak/pdb
• Related: 1BLZ 6DB2
• Descriptor: Isopenicillin N synthase, SULFATE ION, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... (5 entities in total)
• Functional Keywords: isopenicillin n synthase, oxygen binding, xfel, time-resolved crystallography, oxidoreductase
• Biological source: Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139)
• Total number of polymer chains: 1
• Total formula weight: 38090.27

Authors

Rabe, P.,Kamps, J.J.A.G.,Sutherlin, K.,Pharm, C.,McDonough, M.A.,Leissing, T.M.,Aller, P.,Butryn, A.,Linyard, J.,Lang, P.,Brem, J.,Fuller, F.D.,Batyuk, A.,Hunter, M.S.,Pettinati, I.,Clifton, I.J.,Alonso-Mori, R.,Gul, S.,Young, I.,Kim, I.,Bhowmick, A.,ORiordan, L.,Brewster, A.S.,Claridge, T.D.W.,Sauter, N.K.,Yachandra, V.,Yano, J.,Kern, J.F.,Orville, A.M.,Schofield, C.J. (deposition date: 2020-06-05, release date: 2022-01-12, Last modification date: 2026-10-21)

• Primary citation: Rabe, P.,Makita, H.,Southwart, R.,Thomas, M.G.,Kazaks, M.,Basak, S.,Zhou, T.,Myers, W.K.,Doyle, M.D.,Simon, P.S.,Hayama, S.,Mosselmans, J.F.W.,Stead, A.T.,Oluwole, A.O.,Sami, M.,Clifton, I.,Aller, P.,Bhowmick, A.,Tumber, A.,Kamps, J.J.A.G.,Calvopina, K.,Butryn, A.,Bosman, R.,Cheema, A.,Welsh, J.,Linyard, J.D.S.,Foster, F.J.H.,Lang, P.A.,de Munnik, M.,Keable, S.M.,Dasgupta, M.,Kim, I.S.,Bogacz, I.,Chatterjee, K.,Sutherlin, K.D.,Kaminsky, C.J.,Brem, J.,McDonough, M.A.,Redfield, C.,Montgomery, J.R.D.,Mycroft, C.,Shilova, A.,Devenish, N.,Poitevin, F.P.,Dehe, S.,Tiwari, V.,Sanchez, H.,Rosenberg, D.J.,Hunter, M.S.,Gee, L.B.,Bergmann, U.,Alonso-Mori, R.,Park, J.,Owada, S.,Tono, K.,Axford, D.,Owen, R.L.,Paley, D.W.,Sauter, N.K.,Mittan-Moreau, D.,Brewster, A.S.,Robinson, C.V.,Yachandra, V.K.,Yano, J.,Suna, E.,Christov, C.Z.,Orville, A.M.,Kern, J.F.,Schofield, C.J.; Unanticipated intermediates during isopenicillin N synthase catalysis identified by time-resolved X-ray free-electron laser studies; Nat Catal, 2026; DOI: 10.1038/s41929-026-01618-4

Experimental method

X-RAY DIFFRACTION (1.54 Å)