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Structure paper

Title2.3 Å resolution cryo-EM structure of human p97 and mechanism of allosteric inhibition.
Journal, issue, pagesScience, Vol. 351, Issue 6275, Page 871-875, Year 2016
Publish dateFeb 19, 2016
AuthorsSoojay Banerjee / Alberto Bartesaghi / Alan Merk / Prashant Rao / Stacie L Bulfer / Yongzhao Yan / Neal Green / Barbara Mroczkowski / R Jeffrey Neitz / Peter Wipf / Veronica Falconieri / Raymond J Deshaies / Jacqueline L S Milne / Donna Huryn / Michelle Arkin / Sriram Subramaniam /
PubMed Abstractp97 is a hexameric AAA+ adenosine triphosphatase (ATPase) that is an attractive target for cancer drug development. We report cryo-electron microscopy (cryo-EM) structures for adenosine diphosphate ...p97 is a hexameric AAA+ adenosine triphosphatase (ATPase) that is an attractive target for cancer drug development. We report cryo-electron microscopy (cryo-EM) structures for adenosine diphosphate (ADP)-bound, full-length, hexameric wild-type p97 in the presence and absence of an allosteric inhibitor at resolutions of 2.3 and 2.4 angstroms, respectively. We also report cryo-EM structures (at resolutions of ~3.3, 3.2, and 3.3 angstroms, respectively) for three distinct, coexisting functional states of p97 with occupancies of zero, one, or two molecules of adenosine 5'-O-(3-thiotriphosphate) (ATPγS) per protomer. A large corkscrew-like change in molecular architecture, coupled with upward displacement of the N-terminal domain, is observed only when ATPγS is bound to both the D1 and D2 domains of the protomer. These cryo-EM structures establish the sequence of nucleotide-driven structural changes in p97 at atomic resolution. They also enable elucidation of the binding mode of an allosteric small-molecule inhibitor to p97 and illustrate how inhibitor binding at the interface between the D1 and D2 domains prevents propagation of the conformational changes necessary for p97 function.
External linksScience / PubMed:26822609 / PubMed Central
MethodsEM (single particle)
Resolution2.3 - 3.3 Å
Structure data

3295

5ftj

EMDB-3295: Cryo-EM structure of human p97 bound UPCDC30245 inhibitor
PDB-5ftj: Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor
Method: EM (single particle) / Resolution: 2.3 Å

3296

5ftk

EMDB-3296, PDB-5ftk:
Cryo-EM structure of human p97 bound to ADP
Method: EM (single particle) / Resolution: 2.4 Å

3297

5ftl

EMDB-3297, PDB-5ftl:
Cryo-EM structure of human p97 bound to ATPgS (Conformation I)
Method: EM (single particle) / Resolution: 3.3 Å

3298

5ftm

EMDB-3298, PDB-5ftm:
Cryo-EM structure of human p97 bound to ATPgS (Conformation II)
Method: EM (single particle) / Resolution: 3.2 Å

3299

5ftn

EMDB-3299, PDB-5ftn:
Cryo-EM structure of human p97 bound to ATPgS (Conformation III)
Method: EM (single particle) / Resolution: 3.3 Å

Chemicals

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM / Adenosine diphosphate

ChemComp-OJA:
1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE

ChemComp-HOH:
WATER / Water

ChemComp-AGS:
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-gamma-S, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
  • unidentified (others)
KeywordsHYDROLASE / SINGLE-PARTICLE / P97 / AAA ATPASE

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