Download MendeleyHIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3
Singer, M.R., Cherepanov, P.To be published.
8BUV
HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3
- PDB DOI: https://doi.org/10.2210/pdb8BUV/pdb
- Classification: VIRAL PROTEIN
- Organism(s): Human immunodeficiency virus 1
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2022-11-30 Released: 2023-12-13
- Funding Organization(s): Cancer Research UK, Medical Research Council (MRC, United Kingdom), Wellcome Trust, The Francis Crick Institute
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.247
- R-Value Work: 0.215
- R-Value Observed: 0.217
Starting Model: experimental
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This is version 1.0 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Integrase | 233 | Human immunodeficiency virus 1 | Mutation(s): 2 Gene Names: gag-pol EC: 2.7.7 (PDB Primary Data), 3.1 (PDB Primary Data) |  | |
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 Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P12497 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 723 (Subject of Investigation/LOI) Query on 723 | J [auth B], N [auth D] | (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid C17 H12 Cl N O3 SHDUUQWYFNJIAG-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | F [auth B] G [auth B] H [auth B] I [auth B] K [auth C] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
| MG Query on MG | E [auth B], L [auth D] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.247
- R-Value Work: 0.215
- R-Value Observed: 0.217
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 53.84 | α = 90 |
| b = 65.16 | β = 99.9 |
| c = 69.79 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XSCALE | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2023-12-13 Deposition Author(s): Singer, M.R., Pye, V.E., Cook, N.J., Cherepanov, P.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Cancer Research UK | United Kingdom | FC001061 |
| Medical Research Council (MRC, United Kingdom) | United Kingdom | FC001061 |
| Wellcome Trust | United Kingdom | FC001061 |
| The Francis Crick Institute | United Kingdom | FC001061 |
Revision History (Full details and data files)
- Version 1.0: 2023-12-13
Type: Initial release
