Download MendeleyKinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
Prabu-Jeyabalan, M., Ng, C., King, N.M., Bandaranayake, R., Nalivaika, E.A., Schiffer, C.A.To be published.
3EM6
Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir
- PDB DOI: https://doi.org/10.2210/pdb3EM6/pdb
- Classification: HYDROLASE
- Organism(s): HIV-1 M:B_ARV2/SF2
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2008-09-23 Released: 2009-09-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.240
- R-Value Work: 0.186
- R-Value Observed: 0.188
This is version 1.5 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 |
| Protease | 99 | HIV-1 M:B_ARV2/SF2 | Mutation(s): 3 Gene Names: gag-pol, HIV-1 subtype B EC: 3.4.23.16 |  | |
UniProt | |||||
Find proteins for P03369 (Human immunodeficiency virus type 1 group M subtype B (isolate ARV2/SF2)) Explore P03369 Go to UniProtKB: P03369 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P03369 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 017 Query on 017 | C [auth A] | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE C27 H37 N3 O7 S CJBJHOAVZSMMDJ-HEXNFIEUSA-N |  | ||
| PO4 Query on PO4 | D [auth A], E [auth A], F [auth A], H [auth B], I [auth B] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| ACT Query on ACT | G [auth A], J [auth B], K [auth B] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.240
- R-Value Work: 0.186
- R-Value Observed: 0.188
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 51.14 | α = 90 |
| b = 57.891 | β = 90 |
| c = 61.364 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2009-09-01 Deposition Author(s): Royer, C.J., King, N.M., Prabu-Jeyabalan, M., Ng, C., Nalivaika, E.A., Schiffer, C.A.
Revision History (Full details and data files)
- Version 1.0: 2009-09-01
Type: Initial release - Version 1.1: 2011-07-13
Changes: Advisory, Version format compliance - Version 1.2: 2017-10-25
Changes: Refinement description - Version 1.3: 2021-10-20
Changes: Database references, Derived calculations, Structure summary - Version 1.4: 2023-09-06
Changes: Data collection, Refinement description - Version 1.5: 2024-03-13
Changes: Source and taxonomy, Structure summary
