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4xoe

Crystal structure of a FimH*DsG complex from E.coli F18 with bound heptyl alpha-D-mannopyrannoside

Method: X-RAY DIFFRACTION Dmax: 93.7 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

FimH protein

Escherichia coli O6:K15:H31

UniProt Q0T8Y8

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 × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 25–303 Fragment：UNP residues 25-303 FimG protein × 1 （Q0T8Y9） KGM heptyl alpha-D-mannopyranoside × 1 CAC CACODYLATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；30 % (v/v) 2-Methyl-2,4-pentanediol (MPD), 0.1 M sodium cacodylate, 0.2 M magnesium acetate pH 6.5 Resolution 2.40 Å R-free 0.179

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.

Other PDB Difference from Current Entry 4XOE Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
3JWN Complex of FimC, FimF, FimG and FimH Deposited 2009-09-18 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain H 25–303（279 aa） Fragment：UNP residues 25-303
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；293 K；1.6 M potassium chloride, 0.1 M sodium citrate, pH 4.1, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.69 Å R-free 0.272
3JWN Complex of FimC, FimF, FimG and FimH Deposited 2009-09-18 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric
Chain N 25–303（279 aa） Fragment：UNP residues 25-303
Not recorded GOL GLYCEROL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.1；293 K；1.6 M potassium chloride, 0.1 M sodium citrate, pH 4.1, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.69 Å R-free 0.272
4XOC Crystal structure of the FimH lectin domain from E.coli F18 in complex with heptyl alpha-D-mannopyrannoside Deposited 2015-01-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 25–183（159 aa） Fragment：UNP residues 25-183
Not recorded KGM heptyl alpha-D-mannopyranoside × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；17 % PEG2000MME, 0.1M Hepes pH 7.5
Resolution 1.42 Å R-free 0.174
4XOC Crystal structure of the FimH lectin domain from E.coli F18 in complex with heptyl alpha-D-mannopyrannoside Deposited 2015-01-16 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 25–183（159 aa） Fragment：UNP residues 25-183
Not recorded KGM heptyl alpha-D-mannopyranoside × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；17 % PEG2000MME, 0.1M Hepes pH 7.5
Resolution 1.42 Å R-free 0.174
4XOD Crystal structure of a FimH*DsG complex from E.coli F18 Deposited 2015-01-16 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 25–303（279 aa） Fragment：UNP residues 25-303
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；25 % (w/v) PEG 3350, 0.2 M magnesium chloride, 0.1 M BisTris-HCl pH 5.5
Resolution 1.14 Å R-free 0.159

3 other PDB entries and 5 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name Q0T8Y8_ECOL5
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–279； UniProt 25–303

FimG protein

Escherichia coli O6:K15:H31

UniProt Q0T8Y9

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 × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 24–37 Fragment：UNP residues 24-37 FimH protein × 1 （Q0T8Y8） KGM heptyl alpha-D-mannopyranoside × 1 CAC CACODYLATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 6.5；277 K；30 % (v/v) 2-Methyl-2,4-pentanediol (MPD), 0.1 M sodium cacodylate, 0.2 M magnesium acetate pH 6.5 Resolution 2.40 Å R-free 0.179

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.

Other PDB Difference from Current Entry 4XOE Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
4XOD Crystal structure of a FimH*DsG complex from E.coli F18 Deposited 2015-01-16 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 24–37（14 aa） Fragment：UNP residues 24-37
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；25 % (w/v) PEG 3350, 0.2 M magnesium chloride, 0.1 M BisTris-HCl pH 5.5
Resolution 1.14 Å R-free 0.159

1 other PDB entries and 1 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name Q0T8Y9_ECOL5
Isoform —
PDB entities 2
Chains and sequence ranges Author chain B； PDBConstruct 1–14； UniProt 24–37

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 4xoe

P(r) Distance Distribution P(r) Distribution

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

Entry ID entry_id4xoe
Deposition date deposition_date2015-01-16
Structure title titleCrystal structure of a FimH*DsG complex from E.coli F18 with bound heptyl alpha-D-mannopyrannoside
Keywords keywordstype I pilus, catch-bond, cell adhesion, lectin, UPEC, bacterial adhesion, UTI, mannose, isomerase; CELL ADHESION
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier26.58 Å
Radius of gyration Rg (electron density) rg_electron26.23 Å
Forward intensity I(0) i016217200.00
Molecular weight molecular_weight30854.0 kDa
Excluded volume excluded_volume38657 ų
Envelope volume envelope_volume46695 ų
Hydration-shell volume shell_volume16995 ų
Envelope diameter envelope_diameter96.5 Å
Shell Rg shell_rg29.75 Å
Envelope Rg envelope_rg26.54 Å
Shape Rg shape_rg26.20 Å
Total Rg total_rg26.78 Å
Total atoms total_atoms4313
Residues n_residues293
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−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
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax93.7 Å
Rg (real space) rg_real27.01 Å
Rg uncertainty (real space) rg_real_error1.07 Å
I(0) (real space) i0_real1.6220e+07
I(0) uncertainty (real space) i0_real_error2.7980e+05
Rg (reciprocal space) rg_reciprocal26.88 Å
I(0) (reciprocal space) i0_reciprocal16220000.0000
Solution quality estimate total_estimate0.7501
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary20.3 Å
Skewness Skewness skewness0.578
Kurtosis Kurtosis kurtosis-0.422
Angular range angular_range— – 0.3000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha3021000.0000
Real-space data points n_real_points61
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.522; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.229; Smooth: 0.954
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd4xoea1
Class classb — All beta proteins
Fold Fold foldb.2 — Common fold of diphtheria toxin/transcription factors/cytochrome f
Superfamily Superfamily superfamilyb.2.3 — Bacterial adhesins
Family Family familyb.2.3.2 — Pilus subunits
Domain ID domain_idd4xoea2
Class classb — All beta proteins
Fold Fold foldb.2 — Common fold of diphtheria toxin/transcription factors/cytochrome f
Superfamily Superfamily superfamilyb.2.3 — Bacterial adhesins
Family Family familyb.2.3.2 — Pilus subunits

CATH v4.4 (2 domains)

Domain ID domain_id4xoeA01
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily1090 — Fimbrial-type adhesion domain
Domain ID domain_id4xoeA02
Class class2 — Mainly Beta
Architecture architecture60 — Sandwich
Topology topology40 — Immunoglobulin-like
Homologous superfamily homologous superfamily1090 — Fimbrial-type adhesion domain
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8. Citations (1)

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9. Files and Curves (10)