4u8y

Coupling of remote alternating-access transport mechanisms for protons and substrates in the multidrug efflux pump AcrB

Method: X-RAY DIFFRACTION Dmax: 150.1 Å Quality: GOOD

1. Protein Identity and Related Structures Protein Identity & Related Structures

Multidrug efflux pump subunit AcrB

Escherichia coli

UniProt P31224

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein heterocomplex Heteromer Protein × 5 PDB declaration: pentameric(5) Consistent with protein copy count Chain A; UniProt 1–1049 Chain B; UniProt 1–1049 Chain C; UniProt 1–1049 Not recorded DARPin × 2 LMT DODECYL-BETA-D-MALTOSIDE × 4 MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 6.5;290 K;0.05M ADA, pH 6.5, 0.2 M (NH4)2SO4, 7% PEG4000, 8% Glycerol Resolution 2.10 Å R-free 0.236

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

117 other PDB entries and 124 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name ACRB_ECOLI
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–1049; UniProt 1–1049 Author chain B; PDBConstruct 1–1049; UniProt 1–1049 Author chain C; PDBConstruct 1–1049; UniProt 1–1049

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 4u8y

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4u8y
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4u8y
Deposition date deposition_date2014-08-05
Structure title titleCoupling of remote alternating-access transport mechanisms for protons and substrates in the multidrug efflux pump AcrB
Keywords keywordsMEMBRANE PROTEIN, TRANSPORT PROTEIN, DARPin, multidrug efflux protein; TRANSPORT PROTEIN
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier47.68
Radius of gyration Rg (electron density) rg_electron47.11
Forward intensity I(0) i01823290000.00
Molecular weight molecular_weight371450.0 kDa
Excluded volume excluded_volume471370 ų
Envelope volume envelope_volume621140 ų
Hydration-shell volume shell_volume104930 ų
Envelope diameter envelope_diameter151.0
Shell Rg shell_rg55.17
Envelope Rg envelope_rg46.21
Shape Rg shape_rg47.12
Total Rg total_rg47.35
Total atoms total_atoms26157
Residues n_residues3418
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax150.1
Rg (real space) rg_real47.41
Rg uncertainty (real space) rg_real_error1.33
I(0) (real space) i0_real1.8230e+09
I(0) uncertainty (real space) i0_real_error3.7000e+07
Rg (reciprocal space) rg_reciprocal47.68
I(0) (reciprocal space) i0_reciprocal1824000000.0000
Solution quality estimate total_estimate0.8814
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary63.7
Skewness Skewness skewness0.175
Kurtosis Kurtosis kurtosis-0.432
Angular range angular_range— – 0.1650 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha316400000.0000
Real-space data points n_real_points34
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.897; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.966; Smooth: 0.796

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (5)

7. Fold Classification (SCOP + CATH) 26 domains

CATH v4.4 (26 domains)

Domain ID domain_id4u8yA01
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yA02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yA03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1320 — Multidrug efflux transporter AcrB pore domain like
Domain ID domain_id4u8yA04
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yA05
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yA06
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yA07
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1440 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yA08
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yB01
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yB02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yB03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1320 — Multidrug efflux transporter AcrB pore domain like
Domain ID domain_id4u8yB04
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yB05
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yB06
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yB07
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1440 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yB08
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yC01
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yC02
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yC03
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1320 — Multidrug efflux transporter AcrB pore domain like
Domain ID domain_id4u8yC04
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yC05
Class class1 — Mainly Alpha
Architecture architecture20 — Up-down Bundle
Topology topology1640 — Multidrug efflux transporter AcrB transmembrane fold
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB transmembrane domain
Domain ID domain_id4u8yC06
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1430 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yC07
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology70 — Alpha-Beta Plaits
Homologous superfamily homologous superfamily1440 — Multidrug efflux transporter AcrB pore domain
Domain ID domain_id4u8yC08
Class class3 — Alpha Beta
Architecture architecture30 — 2-Layer Sandwich
Topology topology2090 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Homologous superfamily homologous superfamily10 — Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains
Domain ID domain_id4u8yD00
Class class1 — Mainly Alpha
Architecture architecture25 — Alpha Horseshoe
Topology topology40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
Homologous superfamily homologous superfamily20 — Ankyrin repeat-containing domain
Domain ID domain_id4u8yE00
Class class1 — Mainly Alpha
Architecture architecture25 — Alpha Horseshoe
Topology topology40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
Homologous superfamily homologous superfamily20 — Ankyrin repeat-containing domain

8. Citations (1)

9. Files and Curves (10)