1WBK

HIV-1 protease in complex with asymmetric inhibitor, BEA568

PDB DOI: https://doi.org/10.2210/pdb1WBK/pdb

Classification: HYDROLASE/INHIBITOR
Organism(s): Human immunodeficiency virus 1
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2004-11-02 Released: 2004-11-04
Deposition Author(s): Lindberg, J., Unge, T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.235
R-Value Work: 0.194
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

HIV-1 Protease in Complex with Asymmetric Inhibitor, Bea568

Lindberg, J., Unge, T.

To be published.

Macromolecule Content

Total Structure Weight: 22.23 kDa
Atom Count: 1,645
Modelled Residue Count: 198
Deposited Residue Count: 198
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
POL PROTEIN (FRAGMENT)	A, B	99	Human immunodeficiency virus 1	Mutation(s): 0
UniProt
Find proteins for Q8Q3H0 (Human immunodeficiency virus 1) Explore Q8Q3H0 Go to UniProtKB: Q8Q3H0
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q8Q3H0
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
568 Query on 568 Download Ideal Coordinates CCD File SDF format, chain C [auth B] MOL2 format, chain C [auth B]	C [auth B]	N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] C₃₄ H₄₀ N₂ O₉ HLBCBFBFJWGTFR-QKXNMUHCSA-N		Interactions Focus chain C [auth B] Interactions & Density Focus chain C [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.00 Å
R-Value Free: 0.235
R-Value Work: 0.194
R-Value Observed: 0.194
Space Group: P 2₁ 2₁ 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 58.966	α = 90
b = 86.75	β = 90
c = 46.858	γ = 90

Software Package:

Software Name	Purpose
CNS	refinement

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2004-11-04

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2004-11-04
Type: Initial release
Version 1.1: 2011-05-08
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2018-01-17
Changes: Data collection

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.