1RL8

Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.269 
  • R-Value Work: 0.226 
  • R-Value Observed: 0.226 

Starting Model: experimental
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This is version 1.5 of the entry. See complete history. 


Literature

Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir

Rezacova, P., Brynda, J., Sedlacek, J., Konvalinka, J., Fabry, M., Horejsi, M.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
protease RETROPEPSIN
A, B
99Human immunodeficiency virus 1Mutation(s): 2 
Gene Names: gag-pol
EC: 3.4.23.16
UniProt
Find proteins for P03367 (Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI))
Explore P03367 
Go to UniProtKB:  P03367
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP03367
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
RIT
Query on RIT
Download Ideal Coordinates CCD File 
C [auth A]RITONAVIR
C37 H48 N6 O5 S2
NCDNCNXCDXHOMX-XGKFQTDJSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
RIT BindingDB:  1RL8 Ki: min: 1.1, max: 932 (nM) from 9 assay(s)
Biologically Interesting Molecules (External Reference) 1 Unique
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.269 
  • R-Value Work: 0.226 
  • R-Value Observed: 0.226 
  • Space Group: P 61
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 61.414α = 90
b = 61.414β = 90
c = 80.816γ = 120
Software Package:
Software NamePurpose
CNSrefinement
SHELXrefinement
CNSphasing

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2005-04-19
    Type: Initial release
  • Version 1.1: 2008-04-29
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Atomic model, Database references, Derived calculations, Non-polymer description, Structure summary, Version format compliance
  • Version 1.3: 2013-02-27
    Changes: Other
  • Version 1.4: 2021-10-27
    Changes: Data collection, Database references, Derived calculations
  • Version 1.5: 2023-08-23
    Changes: Data collection, Refinement description