Download MendeleyDesign of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
Lindemann, I., Klee, N., Heine, A., Diederich, W.E., Klebe, G.To be published.
3QRM | pdb_00003qrm
HIV-1 protease (mutant Q7K L33I L63I) in complex with a three-armed pyrrolidine-based inhibitor
- PDB DOI: https://doi.org/10.2210/pdb3QRM/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Human immunodeficiency virus type 1 (BRU ISOLATE)
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2011-02-18 Released: 2012-02-22
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.73 Å
- R-Value Free: 0.200 (Depositor), 0.190 (DCC)
- R-Value Work: 0.169 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.172 (Depositor)
Starting Model: experimental
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This is version 1.1 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 | Human immunodeficiency virus type 1 (BRU ISOLATE) | Mutation(s): 3 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 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NK7 Query on NK7 | C [auth A] | 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide C27 H26 F6 N4 O3 S UMJXENCLPLBDKV-ZEQRLZLVSA-N |  | ||
| DTD Query on DTD | E [auth A] | DITHIANE DIOL C4 H8 O2 S2 YPGMOWHXEQDBBV-IMJSIDKUSA-N |  | ||
| CL Query on CL | D [auth A], F [auth B], G [auth B] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.73 Å
- R-Value Free: 0.200 (Depositor), 0.190 (DCC)
- R-Value Work: 0.169 (Depositor), 0.160 (DCC)
- R-Value Observed: 0.172 (Depositor)
Space Group: P 21 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 57.94 | α = 90 |
| b = 86.03 | β = 90 |
| c = 46.5 | γ = 90 |
| Software Name | Purpose |
|---|---|
| MAR345dtb | data collection |
| PHASER | phasing |
| PHENIX | refinement |
| HKL-2000 | data reduction |
| HKL-2000 | data scaling |
Entry History
Deposition Data
- Released Date: 2012-02-22 Deposition Author(s): Lindemann, I., Heine, A., Klebe, G.
Revision History (Full details and data files)
- Version 1.0: 2012-02-22
Type: Initial release - Version 1.1: 2023-11-01
Changes: Data collection, Database references, Derived calculations, Refinement description
