4OKM

Selinadiene Synthase apo and in complex with diphosphate

Summary for 4OKM

• Entry DOI: 10.2210/pdb4okm/pdb
• Related: 1PS1 4MC0 4MC3 4OKZ
• Descriptor: Terpene synthase metal-binding domain-containing protein, MAGNESIUM ION, PYROPHOSPHATE, ... (4 entities in total)
• Functional Keywords: sesquiterpene, cyclase, terpenoid, induced fit, open and closed conformation, pyrophosphate sensor, transferase
• Biological source: Streptomyces pristinaespiralis
• Total number of polymer chains: 4
• Total formula weight: 165886.48

Authors

Baer, P.,Rabe, P.,Fischer, K.,Citron, C.A.,Klapschinski, T.,Groll, M.,Dickschat, J.S. (deposition date: 2014-01-22, release date: 2014-06-11, Last modification date: 2024-04-03)

Primary citation

Baer, P.,Rabe, P.,Fischer, K.,Citron, C.A.,Klapschinski, T.A.,Groll, M.,Dickschat, J.S.
Induced-fit mechanism in class i terpene cyclases.
Angew.Chem.Int.Ed.Engl., 53:7652-7656, 2014

PubMed Abstract: We present crystallographic and functional data of selina-4(15),7(11)-diene synthase (SdS) from Streptomyces pristinaespiralis in its open and closed (ligand-bound) conformation. We could identify an induced-fit mechanism by elucidating a rearrangement of the G1/2 helix-break motif upon substrate binding. This rearrangement highlights a novel effector triad comprising the pyrophosphate sensor Arg178, the linker Asp181, and the effector Gly182-O. This structural motif is strictly conserved in class I terpene cyclases from bacteria, fungi, and plants, including epi-isozizaene synthase (3KB9), aristolochene synthase (4KUX), bornyl diphosphate synthase (1N20), limonene synthase (2ONG), 5-epi-aristolochene synthase (5EAT), and taxa-4(5),11(12)-diene synthase (3P5R). An elaborate structure-based mutagenesis in combination with analysis of the distinct product spectra confirmed the mechanistic models of carbocation formation and stabilization in SdS.

PubMed: 24890698
DOI: 10.1002/anie.201403648

Experimental method

X-RAY DIFFRACTION (2.1 Å)