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Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism
 
 
DOI:10.2210/pdb3bxr/pdb
3BXR
 
Primary Citation
spinning wheel
 
 
  •  
    Move Section Molecular Description Hide
    Classification: Hydrolase
    Structure Weight: 22591.67
     
    Molecule:Protease
    Polymer:1Type:polypeptide(L)Length:99
    Chains:A, B
    EC#:3.4.23.16 Go to IUBMB EC entry  
    Fragment:UNP residues 491-589
    Mutation:Q7K, D25N, L33I, C67(ABA), C95(ABA), Q107K, D125N, L133I, C167(ABA), C195(ABA)
     
     
  •  
    Move Section Source Hide
    Polymer: 1
    Scientific Name: Synthetic construct Go to NCBI Taxonomy entry  
     
     
  •  
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    Id Details
    1B6P   
     
     
  •  
    Move Section Ligand Chemical Component Hide
    Identifier Name Formula Interaction View Links
    DRR     (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8- [(1S)-1-methylpropyl]-7,10-dioxo-2-oxa
    -6,9- diazabicyclo[11.2.2]heptadeca-1(15),13,16- trien-11-yl]-7,10-dioxo-2-oxa
    -8,11-diazabicyclo[12.2.2]octadeca- 1(16),14,17-triene-12-carboxamide     		C37 H51 N5 O7 3DLigand Explorer Link out to Ligand Expos:DRR Link out to SuperLigands:DRR Link out to SuperHapten:DRR
    SO4     SULFATE ION O4 S 3DLigand Explorer Link out to Ligand Expos:SO4 Link out to SuperLigands:SO4 Link out to SuperHapten:SO4
     
     
  •  
    Move Section Modified Residues Hide
    Identifier Name Formula Interaction View Links
    ABA ALPHA-AMINOBUTYRIC ACID (parent: ALA)(type: lPeptideLinking) C4 H9 N O2 3D Ligand Explorer Link out to Ligand Expos:ABA Link out to SuperLigands:ABA Link out to SuperHapten:ABA 2D
     
     
  •  
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Biological assembly assigned by authors and generated by PISA (software)
 
 
 
  •  
    Move Section Deposition Summary Hide
    Authors:   Tyndall, J.D.,   Pattenden, L.K.,   Reid, R.C.,   Hu, S.H.,   Alewood, D.,   Alewood, P.F.,   Walsh, T.,   Fairlie, D.P.,   Martin, J.L.

    Deposition:   2008-01-14
    Release:   2008-03-25
    Last Modified (REVDAT):   2009-02-24
     
     
  •  
    Move Section Experimental Details Hide
    Method:   X-RAY DIFFRACTION
    Experimental Data:   Download Structure Factors  [ EDS External Link to EDS ]
    View a histogram of Resolution Resolution[Å]: 1.60
    R-Value: 0.179 (work)
    R-Free: 0.204
    Space Group: P 21 21 21
    Unit Cell:
      Length [Å] Angles [°]
    a = 50.93 α = 90.00 
    b = 58.05 β = 90.00 
    c = 61.57 γ = 90.00