3C9J

The Crystal structure of Transmembrane domain of M2 protein and Amantadine complex


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.50 ?
  • R-Value Free: 0.317 
  • R-Value Work: 0.291 
  • R-Value Observed: 0.293 

Starting Model: in silico
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.4 of the entry. See complete history


Literature

Structural basis for the function and inhibition of an influenza virus proton channel

Stouffer, A.L.Acharya, R.Salom, D.Levine, A.S.Costanzo, L.D.Soto, C.S.Tereshko, V.Nanda, V.Stayrook, S.DeGrado, W.F.

(2008) Nature 451: 596-600

  • DOI: https://doi.org/10.1038/nature06528
  • Primary Citation of Related Structures:  
    3BKD, 3C9J

  • PubMed Abstract: 

    The M2 protein from influenza A virus is a pH-activated proton channel that mediates acidification of the interior of viral particles entrapped in endosomes. M2 is the target of the anti-influenza drugs amantadine and rimantadine; recently, resistance to these drugs in humans, birds and pigs has reached more than 90% (ref. 1). Here we describe the crystal structure of the transmembrane-spanning region of the homotetrameric protein in the presence and absence of the channel-blocking drug amantadine. pH-dependent structural changes occur near a set of conserved His and Trp residues that are involved in proton gating. The drug-binding site is lined by residues that are mutated in amantadine-resistant viruses. Binding of amantadine physically occludes the pore, and might also perturb the pK(a) of the critical His residue. The structure provides a starting point for solving the problem of resistance to M2-channel blockers.


  • Organizational Affiliation

    Department of Biochemistry and Biophysics, School of Medicine, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.


Macromolecules

Find similar proteins by:  Sequence   |   3D Structure  

Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Proton Channel protein M2, transmembrane segment
A, B, C, D
25N/AMutation(s): 1 
Membrane Entity: Yes 
UniProt
Find proteins for O70632 (Influenza A virus (strain A/Hong Kong/156/1997 H5N1 genotype Gs/Gd))
Explore O70632 
Go to UniProtKB:  O70632
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupO70632
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
308
Query on 308

Download Ideal Coordinates CCD File 
E [auth B](3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine
C10 H17 N
DKNWSYNQZKUICI-CHIWXEEVSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
308 BindingDB:  3C9J Kd: min: 320, max: 2.10e+5 (nM) from 5 assay(s)
IC50: min: 4700, max: 2.00e+5 (nM) from 5 assay(s)
EC50: 660 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.50 ?
  • R-Value Free: 0.317 
  • R-Value Work: 0.291 
  • R-Value Observed: 0.293 
  • Space Group: P 21 21 2
Unit Cell:
Length ( ? )Angle ( ? )
a = 60.397¦Á = 90
b = 57.833¦Â = 90
c = 38.105¦Ă = 90
Software Package:
Software NamePurpose
MAR345dtbdata collection
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2008-03-11
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.2: 2021-10-20
    Changes: Database references, Derived calculations
  • Version 1.3: 2024-02-21
    Changes: Data collection, Refinement description
  • Version 1.4: 2024-04-03
    Changes: Refinement description
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