3BR1

Crystal Structure of the Complex of Dequalinium Bound to QacR(E90Q), a Mutant of a Multidrug Binding Transcriptional Repressor

PDB DOI: https://doi.org/10.2210/pdb3BR1/pdb

Classification: TRANSCRIPTION
Organism(s): Staphylococcus aureus
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2007-12-20 Released: 2008-12-23
Deposition Author(s): Brooks, B.E.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.31 Å
R-Value Free: 0.277
R-Value Work: 0.219
R-Value Observed: 0.222

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Formal electrostatic interactions do not govern QacR-cation affinity

Brooks, B.E., Hardie, K.M., Brown, M.H., Skurray, R.A., Brennan, R.G.

To be published.

Macromolecule Content

Total Structure Weight: 94.5 kDa
Atom Count: 5,936
Modelled Residue Count: 732
Deposited Residue Count: 776
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
HTH-type transcriptional regulator qacR	A [auth B], B [auth D], C [auth A], D [auth E]	194	Staphylococcus aureus	Mutation(s): 3 Gene Names: qacR
UniProt
Find proteins for P0A0N3 (Staphylococcus aureus (strain Mu50 / ATCC 700699)) Explore P0A0N3 Go to UniProtKB: P0A0N3
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0A0N3
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
DEQ Query on DEQ Download Ideal Coordinates CCD File SDF format, chain M [auth A] MOL2 format, chain M [auth A] mmCIF format, chain M [auth A]	M [auth A]	DEQUALINIUM C₃₀ H₄₀ N₄ PCSWXVJAIHCTMO-UHFFFAOYSA-P		Interactions Focus chain M [auth A] Interactions & Density Focus chain M [auth A]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain F [auth B] SDF format, chain G [auth D] SDF format, chain I [auth D] SDF format, chain K [auth D] SDF format, chain L [auth D] SDF format, chain N [auth A] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain R [auth A] SDF format, chain S [auth A] SDF format, chain U [auth A] SDF format, chain V [auth E] SDF format, chain W [auth E] SDF format, chain X [auth E] SDF format, chain Y [auth E] SDF format, chain Z [auth E] SDF format, chain AA [auth E] SDF format, chain E [auth B] SDF format, chain H [auth D] SDF format, chain J [auth D] SDF format, chain Q [auth A] SDF format, chain T [auth A] MOL2 format, chain F [auth B] MOL2 format, chain G [auth D] MOL2 format, chain I [auth D] MOL2 format, chain K [auth D] MOL2 format, chain L [auth D] MOL2 format, chain N [auth A] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain R [auth A] MOL2 format, chain S [auth A] MOL2 format, chain U [auth A] MOL2 format, chain V [auth E] MOL2 format, chain W [auth E] MOL2 format, chain X [auth E] MOL2 format, chain Y [auth E] MOL2 format, chain Z [auth E] MOL2 format, chain AA [auth E] MOL2 format, chain E [auth B] MOL2 format, chain H [auth D] MOL2 format, chain J [auth D] MOL2 format, chain Q [auth A] MOL2 format, chain T [auth A] mmCIF format, chain F [auth B] mmCIF format, chain G [auth D] mmCIF format, chain I [auth D] mmCIF format, chain K [auth D] mmCIF format, chain L [auth D] mmCIF format, chain N [auth A] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain R [auth A] mmCIF format, chain S [auth A] mmCIF format, chain U [auth A] mmCIF format, chain V [auth E] mmCIF format, chain W [auth E] mmCIF format, chain X [auth E] mmCIF format, chain Y [auth E] mmCIF format, chain Z [auth E] mmCIF format, chain AA [auth E] mmCIF format, chain E [auth B] mmCIF format, chain H [auth D] mmCIF format, chain J [auth D] mmCIF format, chain Q [auth A] mmCIF format, chain T [auth A]	AA [auth E] E [auth B] F [auth B] G [auth D] H [auth D] AA [auth E], E [auth B], F [auth B], G [auth D], H [auth D], I [auth D], J [auth D], K [auth D], L [auth D], N [auth A], O [auth A], P [auth A], Q [auth A], R [auth A], S [auth A], T [auth A], U [auth A], V [auth E], W [auth E], X [auth E], Y [auth E], Z [auth E]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain AA [auth E] Focus chain E [auth B] Focus chain F [auth B] Focus chain G [auth D] Focus chain H [auth D] Focus chain I [auth D] Focus chain J [auth D] Focus chain K [auth D] Focus chain L [auth D] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain Q [auth A] Focus chain R [auth A] Focus chain S [auth A] Focus chain T [auth A] Focus chain U [auth A] Focus chain V [auth E] Focus chain W [auth E] Focus chain X [auth E] Focus chain Y [auth E] Focus chain Z [auth E] Interactions & Density Focus chain AA [auth E] Focus chain E [auth B] Focus chain F [auth B] Focus chain G [auth D] Focus chain H [auth D] Focus chain I [auth D] Focus chain J [auth D] Focus chain K [auth D] Focus chain L [auth D] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain Q [auth A] Focus chain R [auth A] Focus chain S [auth A] Focus chain T [auth A] Focus chain U [auth A] Focus chain V [auth E] Focus chain W [auth E] Focus chain X [auth E] Focus chain Y [auth E] Focus chain Z [auth E]