Download MendeleyInvestigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures
Olajuyigbe, F.M., Demitri, N., Geremia, S.(2011) Cryst Growth Des 11: 4378-4385
3NDW
HIV-1 Protease Saquinavir:Ritonavir 1:15 complex structure
- PDB DOI: https://doi.org/10.2210/pdb3NDW/pdb
- Classification: hydrolase/hydrolase inhibitor
- Organism(s): Human immunodeficiency virus 1
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2010-06-08 Released: 2011-07-20
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.14 Å
This is version 1.3 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Protease | 99 | Human immunodeficiency virus 1 | Mutation(s): 5 Gene Names: pol EC: 3.4.23.16 |  | |
UniProt | |||||
Find proteins for P03367 (Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI)) Explore P03367 Go to UniProtKB: P03367 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P03367 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 5 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| RIT Query on RIT | C [auth A] | RITONAVIR C37 H48 N6 O5 S2 NCDNCNXCDXHOMX-XGKFQTDJSA-N |  | ||
| SO4 Query on SO4 | E [auth A], I [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| DMS Query on DMS | D [auth A], G [auth B], H [auth B] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| ACT Query on ACT | J [auth B] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |  | ||
| NA Query on NA | F [auth A], K [auth B] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |  | ||
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_001001 (RIT) Query on PRD_001001 | C [auth A] | RITONAVIR | Peptide-like / Inhibitor | | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.14 Å
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 51.254 | α = 90 |
| b = 58.793 | β = 90 |
| c = 61.334 | γ = 90 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data collection |
| SHELX | model building |
| SHELXL-97 | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
| SHELX | phasing |
Entry History
Deposition Data
- Released Date: 2011-07-20 Deposition Author(s): Geremia, S., Olajuyigbe, F.M., Demitri, N.
Revision History (Full details and data files)
- Version 1.0: 2011-07-20
Type: Initial release - Version 1.1: 2011-12-07
Changes: Database references - Version 1.2: 2012-12-12
Changes: Other - Version 1.3: 2024-02-21
Changes: Data collection, Database references, Derived calculations
