5KSA

Bel602-DQ8.5-glia-gamma1 complex

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.206 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history. 



Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HLA class II histocompatibility antigen, DQ alpha 1 chain191Homo sapiensMutation(s): 0 
Gene Names: HLA-DQA1
UniProt & NIH Common Fund Data Resources
Find proteins for P01909 (Homo sapiens)
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PHAROS:  P01909
GTEx:  ENSG00000196735 
Entity Groups  
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UniProt GroupP01909
Sequence Annotations
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
HLA class II histocompatibility antigen, DQ beta 1 chain225Triticum aestivum, Homo sapiens
This entity is chimeric		Mutation(s): 0 
UniProt
Find proteins for P08079 (Triticum aestivum)
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Find proteins for A0A0U5Q247 (Homo sapiens)
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Entity Groups  
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UniProt GroupsP08079A0A0U5Q247
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
Bel602 alpha TRAV20*01206Homo sapiensMutation(s): 0 
UniProt & NIH Common Fund Data Resources
Find proteins for A0A0B4J274 (Homo sapiens)
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PHAROS:  A0A0B4J274
GTEx:  ENSG00000211800 
Find proteins for P01848 (Homo sapiens)
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PHAROS:  P01848
Entity Groups  
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UniProt GroupsP01848A0A0B4J274
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
Bel602 beta TRBV9*01243Homo sapiensMutation(s): 0 
UniProt & NIH Common Fund Data Resources
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Find proteins for A0A5B9 (Homo sapiens)
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PHAROS:  A0A5B9
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UniProt GroupsA0A580A0A5B9
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  • Reference Sequence

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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
DQ8.5-glia-gamma1 peptideE [auth J]11Triticum aestivumMutation(s): 0 
UniProt
Find proteins for P08079 (Triticum aestivum)
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Go to UniProtKB:  P08079
Entity Groups  
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UniProt GroupP08079
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAG
Query on NAG
Download Ideal Coordinates CCD File 
F [auth A]2-acetamido-2-deoxy-beta-D-glucopyranose
C8 H15 N O6
OVRNDRQMDRJTHS-FMDGEEDCSA-N
CA
Query on CA
Download Ideal Coordinates CCD File 
G [auth A]CALCIUM ION
Ca
BHPQYMZQTOCNFJ-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.206 
  • R-Value Work: 0.169 
  • R-Value Observed: 0.171 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 62.548α = 90
b = 98.831β = 95.69
c = 80.175γ = 90
Software Package:
Software NamePurpose
BUSTERrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing

Structure Validation

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Ligand Structure Quality Assessment 


View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2016-09-21
    Type: Initial release
  • Version 1.1: 2016-10-19
    Changes: Database references
  • Version 1.2: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Data collection, Database references, Derived calculations, Structure summary