2AK4

Crystal Structure of SB27 TCR in complex with HLA-B*3508-13mer peptide


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.50 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.246 
  • R-Value Observed: 0.247 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

T cell receptor recognition of a 'super-bulged' major histocompatibility complex class I-bound peptide

Tynan, F.E.Burrows, S.R.Buckle, A.M.Clements, C.S.Borg, N.A.Miles, J.J.Beddoe, T.Whisstock, J.C.Wilce, M.C.Silins, S.L.Burrows, J.M.Kjer-Nielsen, L.Kostenko, L.Purcell, A.W.McCluskey, J.Rossjohn, J.

(2005) Nat Immunol 6: 1114-1122

  • DOI: https://doi.org/10.1038/ni1257
  • Primary Citation of Related Structures:  
    2AK4

  • PubMed Abstract: 

    Unusually long major histocompatibility complex (MHC) class I-restricted epitopes are important in immunity, but their 'bulged' conformation represents a potential obstacle to alphabeta T cell receptor (TCR)-MHC class I docking. To elucidate how such recognition is achieved while still preserving MHC restriction, we have determined here the structure of a TCR in complex with HLA-B(*)3508 presenting a peptide 13 amino acids in length. This complex was atypical of TCR-peptide-MHC class I interactions, being dominated at the interface by peptide-mediated interactions. The TCR assumed two distinct orientations, swiveling on top of the centrally bulged, rigid peptide such that only limited contacts were made with MHC class I. Although the TCR-peptide recognition resembled an antibody-antigen interaction, the TCR-MHC class I contacts defined a minimal 'generic footprint' of MHC-restriction. Thus our findings simultaneously demonstrate the considerable adaptability of the TCR and the 'shape' of MHC restriction.


  • Organizational Affiliation

    The Protein Crystallography Unit, Department of Biochemistry and Molecular Biology, School of Biomedical Sciences, Monash University, Clayton, Victoria 3800, Australia.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HLA-B35 variantA,
F,
K,
P [auth Q]
276Homo sapiensMutation(s): 0 
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PHAROS:  P01889
GTEx:  ENSG00000234745 
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UniProt GroupP01889
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Beta-2-microglobulinB,
G,
L,
Q [auth R]
99Homo sapiensMutation(s): 0 
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PHAROS:  P61769
GTEx:  ENSG00000166710 
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UniProt GroupP61769
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  • Reference Sequence

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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
EBV peptide LPEPLPQGQLTAYC,
H,
M,
R [auth S]
13N/AMutation(s): 0 
UniProt
Find proteins for P03206 (Epstein-Barr virus (strain B95-8))
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UniProt GroupP03206
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  • Reference Sequence
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
SB27 T cell receptor alpha chainD,
I,
N,
S [auth T]
211Homo sapiensMutation(s): 0 
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PHAROS:  P01848
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UniProt GroupP01848
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  • Reference Sequence
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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
SB27 T cell receptor beta chainE,
J,
O [auth P],
T [auth U]
245Homo sapiensMutation(s): 0 
UniProt
Find proteins for P01850 (Homo sapiens)
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UniProt GroupP01850
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
IOD
Query on IOD

Download Ideal Coordinates CCD File 
AA [auth E]
BA [auth F]
CA [auth F]
DA [auth F]
EA [auth F]
AA [auth E],
BA [auth F],
CA [auth F],
DA [auth F],
EA [auth F],
FA [auth G],
GA [auth H],
HA [auth J],
IA [auth K],
JA [auth K],
KA [auth K],
LA [auth L],
MA [auth Q],
NA [auth Q],
OA [auth R],
PA [auth S],
U [auth A],
V [auth A],
W [auth A],
X [auth B],
Y [auth C],
Z [auth D]
IODIDE ION
I
XMBWDFGMSWQBCA-UHFFFAOYSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.50 Å
  • R-Value Free: 0.278 
  • R-Value Work: 0.246 
  • R-Value Observed: 0.247 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 79.154α = 90
b = 213.282β = 89.94
c = 122.303γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing

Structure Validation

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Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2005-10-11
    Type: Initial release
  • Version 1.1: 2008-04-30
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance