5KWW
Crystal Structure of Inhibitor JNJ-53718678 In Complex with Prefusion RSV F Glycoprotein
- PDB DOI: https://doi.org/10.2210/pdb5KWW/pdb
- Classification: VIRAL PROTEIN/INHIBITOR
- Organism(s): human respiratory syncytial virus, Human immunodeficiency virus 1
- Expression System: Homo sapiens
- Mutation(s): No 
- Deposited: 2016-07-19 Released: 2017-08-02 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.239 
- R-Value Work: 0.210 
- R-Value Observed: 0.212 
This is version 1.3 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Fusion glycoprotein F0, Envelope glycoprotein chimera | A [auth F] | 568 | human respiratory syncytial virus, Human immunodeficiency virus 1 This entity is chimeric | Mutation(s): 0  | |
UniProt | |||||
Find proteins for M1E1E4 (Human immunodeficiency virus 1) Explore M1E1E4  Go to UniProtKB:  M1E1E4 | |||||
Find proteins for P03420 (Human respiratory syncytial virus A (strain A2)) Explore P03420  Go to UniProtKB:  P03420 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Groups | M1E1E4P03420 | ||||
Sequence AnnotationsExpand | |||||
|
Small Molecules
Ligands 4 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
6YA Query on 6YA | N [auth F] | 3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one C21 H20 Cl F3 N4 O3 S GTQTUABHRCWVLL-UHFFFAOYSA-N | |||
NAG Query on NAG | B [auth F] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
NHE Query on NHE | C [auth F] | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID C8 H17 N O3 S MKWKNSIESPFAQN-UHFFFAOYSA-N | |||
SO4 Query on SO4 | D [auth F] E [auth F] F G [auth F] H [auth F] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.239 
- R-Value Work: 0.210 
- R-Value Observed: 0.212 
- Space Group: P 41 3 2
- Diffraction Data: https://doi.org/10.15785/SBGRID/478
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 169.99 | α = 90 |
b = 169.99 | β = 90 |
c = 169.99 | γ = 90 |
Software Name | Purpose |
---|---|
PHENIX | refinement |
Aimless | data scaling |
PDB_EXTRACT | data extraction |
iMOSFLM | data reduction |
PHASER | phasing |
Entry History 
Deposition Data
- Released Date: 2017-08-02  Deposition Author(s): McLellan, J.S., Battles, M.B., Arnoult, E., Roymans, D., Langedijk, J.P.
Revision History (Full details and data files)
- Version 1.0: 2017-08-02
Type: Initial release - Version 1.1: 2017-08-16
Changes: Database references - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.3: 2023-10-04
Changes: Data collection, Database references, Refinement description, Structure summary