4PHV

X-RAY CRYSTAL STRUCTURE OF THE HIV PROTEASE COMPLEX WITH L-700,417, AN INHIBITOR WITH PSEUDO C2 SYMMETRY


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Observed: 0.180 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

X-Ray Crystal Structure of the HIV Protease Complex with L-700,417, an Inhibitor with Pseudo C2 Symmetry

Bone, R.Vacca, J.P.Anderson, P.S.Holloway, M.K.

(1991) J Am Chem Soc 113: 9382


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HIV-1 PROTEASE
A, B
99Human immunodeficiency virus 1Mutation(s): 0 
UniProt
Find proteins for P12497 (Human immunodeficiency virus type 1 group M subtype B (isolate NY5))
Explore P12497 
Go to UniProtKB:  P12497
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP12497
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
VAC
Query on VAC

Download Ideal Coordinates CCD File 
C [auth B],
D [auth B]
N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDROXY-1,7-HEPTANDIAMIDE
C39 H42 N2 O5
NNOFYWJFSHHUJW-NDYAMACHSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
VAC BindingDB:  4PHV Ki: 0.37 (nM) from 1 assay(s)
Kd: 0.71 (nM) from 1 assay(s)
IC50: min: 0.6, max: 0.69 (nM) from 2 assay(s)
Binding MOAD:  4PHV IC50: 0.67 (nM) from 1 assay(s)
PDBBind:  4PHV IC50: 0.67 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Observed: 0.180 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 58.88α = 90
b = 86.8β = 90
c = 46.79γ = 90
Software Package:
Software NamePurpose
PROLSQrefinement

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

  • Released Date: 1993-10-31 
  • Deposition Author(s): Bone, R.

Revision History  (Full details and data files)

  • Version 1.0: 1993-10-31
    Type: Initial release
  • Version 1.1: 2008-03-25
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-02-28
    Changes: Data collection, Database references, Derived calculations, Other