2HC0

Structure of HIV protease 6X mutant in complex with AB-2.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.168 
  • R-Value Work: 0.142 
  • R-Value Observed: 0.194 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Structure of HIV Protease 6X Mutant in complex with AB-2

Heaslet, H.Brik, A.Lin, Y.-C.Elder, J.H.Stout, C.D.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Protease
A, B
99Human immunodeficiency virus 1Mutation(s): 7 
Gene Names: gag-pol
EC: 3.4.23.16
UniProt
Find proteins for Q9E3M8 (Human immunodeficiency virus 1)
Explore Q9E3M8 
Go to UniProtKB:  Q9E3M8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ9E3M8
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
AB2
Query on AB2

Download Ideal Coordinates CCD File 
H [auth A][1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
C34 H41 N5 O7 S
MEWAZRJLRMEJDV-LDLFXXLYSA-N
BR
Query on BR

Download Ideal Coordinates CCD File 
C [auth A]
D [auth A]
E [auth A]
F [auth A]
G [auth A]
C [auth A],
D [auth A],
E [auth A],
F [auth A],
G [auth A],
I [auth B],
J [auth B],
K [auth B],
L [auth B],
M [auth B],
N [auth B],
O [auth B]
BROMIDE ION
Br
CPELXLSAUQHCOX-UHFFFAOYSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.168 
  • R-Value Work: 0.142 
  • R-Value Observed: 0.194 
  • Space Group: P 43
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 86.61α = 90
b = 86.61β = 90
c = 33.66γ = 90
Software Package:
Software NamePurpose
d*TREKdata scaling
MOLREPphasing
SHELXrefinement
PDB_EXTRACTdata extraction
CrystalCleardata reduction
SHELXLrefinement

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2007-06-26
    Type: Initial release
  • Version 1.1: 2008-04-01
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Derived calculations, Version format compliance
  • Version 1.3: 2021-10-20
    Changes: Database references, Derived calculations