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- PDB-3pr7: Multi-functional and mechanosensitive receptor binding activity o... -

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Basic information

Entry
Database: PDB / ID: 3pr7
TitleMulti-functional and mechanosensitive receptor binding activity of the Moraxella catarrhalis adhesin UspA1
ComponentsUspA1
KeywordsMEMBRANE PROTEIN / beta-roll and coiled-coil / Adhesin / Extracellular
Function / homology
Function and homology information


cell outer membrane / protein transport / cell surface
Similarity search - Function
Ubiquitous surface protein / Repeat of unknown function DUF1079 / Ubiquitous surface protein adhesin repeat / Repeat of unknown function (DUF1079) / Ubiquitous surface protein adhesin repeat / Trimeric autotransporter adhesin YadA-like, head domain / YadA head domain repeat (2 copies) / Trimeric autotransporter adhesin YadA-like, stalk domain / Coiled stalk of trimeric autotransporter adhesin / Trimeric autotransporter adhesin YadA-like, C-terminal membrane anchor domain ...Ubiquitous surface protein / Repeat of unknown function DUF1079 / Ubiquitous surface protein adhesin repeat / Repeat of unknown function (DUF1079) / Ubiquitous surface protein adhesin repeat / Trimeric autotransporter adhesin YadA-like, head domain / YadA head domain repeat (2 copies) / Trimeric autotransporter adhesin YadA-like, stalk domain / Coiled stalk of trimeric autotransporter adhesin / Trimeric autotransporter adhesin YadA-like, C-terminal membrane anchor domain / YadA-like membrane anchor domain / Pilin-like / Serralysin-like metalloprotease, C-terminal
Similarity search - Domain/homology
Biological speciesMoraxella catarrhalis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.94 Å
AuthorsAgnew, C.R.J. / Zaccai, N.R. / Conners, R. / Brady, R.L.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2011
Title: Correlation of in situ mechanosensitive responses of the Moraxella catarrhalis adhesin UspA1 with fibronectin and receptor CEACAM1 binding.
Authors: Agnew, C. / Borodina, E. / Zaccai, N.R. / Conners, R. / Burton, N.M. / Vicary, J.A. / Cole, D.K. / Antognozzi, M. / Virji, M. / Brady, R.L.
History
DepositionNov 29, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 7, 2011Provider: repository / Type: Initial release
Revision 1.1Sep 14, 2011Group: Database references
Revision 1.2Sep 28, 2011Group: Database references
Revision 1.3Feb 21, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: UspA1
B: UspA1
C: UspA1


Theoretical massNumber of molelcules
Total (without water)93,4493
Polymers93,4493
Non-polymers00
Water81145
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area20260 Å2
ΔGint-153 kcal/mol
Surface area25410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.219, 118.219, 176.570
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number173
Space group name H-MP63
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / End auth comp-ID: ALA / End label comp-ID: ALA / Refine code: 1 / Auth seq-ID: 54 - 345 / Label seq-ID: 13 - 304

Dom-IDAuth asym-IDLabel asym-ID
1AA
2BB
3CC

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Components

#1: Protein UspA1


Mass: 31149.504 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Moraxella catarrhalis (bacteria) / Strain: MX2 / Gene: uspA1 / Plasmid: pOPINE / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta 2(DE3)pLysS / References: UniProt: Q9XD56
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 45 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.81 Å3/Da / Density % sol: 67.73 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 0.1 M MES, 0.2 M sodium dihydrogen phosphate, 0.2 M potassium dihydrogen phosphate, 1 M sodium chloride, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 29, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.93→102.38 Å / Num. all: 29914 / Num. obs: 29914 / % possible obs: 99.9 % / Redundancy: 12.3 % / Rmerge(I) obs: 0.116 / Net I/σ(I): 16.3

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Phasing

PhasingMethod: molecular replacement
Phasing MRRfactor: 44.56 / Model details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation2.94 Å51.19 Å
Translation2.94 Å51.19 Å

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Processing

Software
NameVersionClassificationNB
MOSFLMdata reduction
SCALEPACKdata scaling
PHASER2.1.4phasing
REFMACrefinement
PDB_EXTRACT3.1data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.94→29.6 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.949 / WRfactor Rfree: 0.2334 / WRfactor Rwork: 0.2189 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8595 / SU B: 26.079 / SU ML: 0.218 / SU R Cruickshank DPI: 0.8073 / SU Rfree: 0.3028 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R Free: 0.303 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY.
RfactorNum. reflection% reflectionSelection details
Rfree0.2162 1503 5.1 %RANDOM
Rwork0.2026 ---
obs0.2033 29696 99.85 %-
all-29914 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso max: 55.92 Å2 / Biso mean: 63.741 Å2 / Biso min: 2 Å2
Baniso -1Baniso -2Baniso -3
1-5.38 Å22.69 Å20 Å2
2--5.38 Å20 Å2
3----8.07 Å2
Refinement stepCycle: LAST / Resolution: 2.94→29.6 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6117 0 0 45 6162
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0216189
X-RAY DIFFRACTIONr_angle_refined_deg1.041.9258355
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.6045879
X-RAY DIFFRACTIONr_dihedral_angle_2_deg41.73426.477264
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.97815948
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.7321518
X-RAY DIFFRACTIONr_chiral_restr0.0720.2933
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.024776
X-RAY DIFFRACTIONr_mcbond_it0.5011.54212
X-RAY DIFFRACTIONr_mcangle_it1.0726597
X-RAY DIFFRACTIONr_scbond_it1.9531977
X-RAY DIFFRACTIONr_scangle_it3.7964.51755
Refine LS restraints NCS

Ens-ID: 1 / Number: 2044 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDTypeRms dev position (Å)Weight position
1ATIGHT POSITIONAL0.030.05
2BTIGHT POSITIONAL0.030.05
3CTIGHT POSITIONAL0.040.05
1ATIGHT THERMAL0.020.5
2BTIGHT THERMAL0.020.5
3CTIGHT THERMAL0.020.5
LS refinement shellResolution: 2.94→3.016 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.309 113 -
Rwork0.299 2075 -
all-2188 -
obs--100 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
16.4872-1.7533-3.54312.90066.092312.80080.5812-1.51980.40850.28630.0975-0.30160.59930.2522-0.67870.7328-0.0412-0.23370.74570.06870.27158.872349.784255.8834
26.8517-0.2373-2.54848.6984-0.135812.7237-0.2634-0.4673-0.34420.76240.6645-0.27590.604-0.3114-0.40120.5442-0.0104-0.27720.50830.12050.19197.532148.546849.1664
32.0826-1.38950.59394.20920.26537.70570.0561-0.3912-0.49990.57790.1944-0.06190.7089-0.3568-0.25050.3852-0.0274-0.1840.33490.12930.30624.043945.658435.79
43.5909-0.72680.76495.6713-2.38286.10740.0004-0.0892-0.39170.28420.3561-0.36570.6755-0.5174-0.35650.3285-0.0263-0.19010.23060.05620.3301-0.148644.292921.8615
53.9376-0.30321.1913.0657-0.23856.53030.0426-0.0603-0.51050.19720.21020.20210.3541-0.1079-0.25280.2561-0.0238-0.17540.20620.09490.3659-3.230243.277310.242
68.2232-0.6504-1.30042.7880.47577.28530.1075-0.1665-0.66080.51120.18590.19520.8987-0.6671-0.29340.3082-0.0601-0.22360.29770.07840.4313-7.724538.70410.8062
71.0692-0.918-0.68211.76632.0164.9878-0.02550.2045-0.23990.2336-0.03170.45220.6284-0.68610.05720.2337-0.0635-0.18830.39710.04710.4951-10.679438.8848-12.0243
818.83344.1814.733411.8533-6.40366.4044-0.1271-0.1614-1.6629-0.65050.50390.2350.4892-0.6563-0.37680.6907-0.2573-0.02890.7818-0.89981.4952-11.944726.479-28.7053
91.781-0.667-0.04443.26013.03255.60490.07520.4474-0.6179-0.01010.03270.20980.5998-0.023-0.10790.23320.0171-0.18740.4308-0.17440.4181-1.758537.6332-25.3198
102.5008-5.01873.683410.2424-8.703116.7253-0.6562-0.33620.11061.51440.6506-0.2752-0.03460.36970.00560.99770.1429-0.56660.67670.03340.403827.685747.297151.3884
119.76673.57712.275111.0264-1.52141.97950.134-0.2587-0.30340.40530.0332-0.90580.47630.6075-0.16710.65630.2414-0.47980.6686-0.07360.401525.570646.153244.8611
122.21361.33551.93023.29830.50194.95890.1875-0.1206-0.21050.29680.0633-0.41050.57930.5687-0.25080.41330.2094-0.37110.43440.01240.468422.004143.319631.4923
137.36261.640.29522.30540.88143.1630.4676-0.2165-0.15950.0718-0.0443-0.16810.59120.5878-0.42320.41230.1995-0.35220.3397-0.01830.458117.302739.150718.3082
142.85160.6620.35252.90130.71427.55170.1667-0.0054-0.46720.10850.159-0.36950.63790.2259-0.32570.33320.1677-0.2970.2425-0.07720.493613.113835.98857.4453
155.86730.3742-0.23898.6107-1.86015.8952-0.0307-0.084-0.3716-0.14670.1727-0.49380.66980.8441-0.1420.33250.1692-0.23030.3571-0.1950.425213.302533.271-3.6339
161.8442-1.3472-0.00781.8839-0.65717.89860.14620.3095-0.4001-0.0106-0.0164-0.38821.13180.4229-0.12980.40730.0812-0.26660.3682-0.22470.67867.531129.6125-14.8876
1715.09249.9939-1.196918.94294.25192.5331-0.30170.2098-0.6672-0.01310.7712-1.24780.66860.7638-0.46950.93030.6839-0.25010.9908-0.39030.34358.371732.6837-35.4653
181.2942-0.07960.72881.6948-0.94449.29530.11920.4962-0.4604-0.3398-0.0183-0.27390.43280.0907-0.10090.2840.0388-0.18670.319-0.15780.4248-2.229637.1919-25.1323
1916.25862.6276-1.46398.1060.54462.0562.1916-2.65511.14461.5323-0.9973-0.3199-0.74270.7956-1.19431.1724-0.38960.17180.8215-0.60670.70919.534564.933249.7486
203.19110.0796-5.0126.58062.43158.99560.4938-0.34270.30970.2550.2118-0.2557-0.51380.4469-0.70570.5113-0.0409-0.27250.4557-0.01330.267117.767963.061843.2833
214.3913-0.335-0.42811.56822.15576.15420.2142-0.23340.2180.22830.1492-0.1717-0.24350.4146-0.36340.29830.0213-0.17570.1832-0.05090.270114.18760.129329.9437
223.858-1.003-0.80991.32011.63497.40550.1851-0.32480.15260.0990.2496-0.1097-0.30590.3224-0.43470.16820.0252-0.12660.1992-0.01810.271912.155756.786915.8734
235.0271-0.2287-0.62152.62091.60498.0120.18540.2299-0.03210.12310.2143-0.09580.01330.3932-0.39960.1250.0547-0.12820.1715-0.05740.307810.415153.62554.3591
246.9059-1.5757-1.40897.04070.502511.36090.07740.21930.34150.08250.1839-0.0223-0.65680.0067-0.26130.10520.0137-0.11120.2007-0.01820.29066.42554.1653-6.3177
252.04030.47862.0841.8521.21884.7332-0.11290.50610.135-0.29870.2215-0.0823-0.1870.38-0.10860.15020.0239-0.07820.3568-0.06360.34125.493649.7814-18.6993
2619.4994-8.0148-4.94399.7099-4.99729.05670.62721.3916-0.03740.79420.21420.9797-1.4509-0.9154-0.84140.5827-0.2105-0.22550.71620.31010.5926-8.106247.647-34.3214
275.1252.46962.85912.82921.53516.3840.13890.47330.1119-0.15080.08380.01690.47120.0252-0.22270.19580.0119-0.20560.405-0.10140.3503-1.579136.9444-25.2423
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A54 - 68
2X-RAY DIFFRACTION2A69 - 96
3X-RAY DIFFRACTION3A97 - 156
4X-RAY DIFFRACTION4A157 - 186
5X-RAY DIFFRACTION5A187 - 229
6X-RAY DIFFRACTION6A230 - 252
7X-RAY DIFFRACTION7A253 - 285
8X-RAY DIFFRACTION8A286 - 299
9X-RAY DIFFRACTION9A300 - 345
10X-RAY DIFFRACTION10B54 - 68
11X-RAY DIFFRACTION11B69 - 96
12X-RAY DIFFRACTION12B97 - 156
13X-RAY DIFFRACTION13B157 - 186
14X-RAY DIFFRACTION14B187 - 229
15X-RAY DIFFRACTION15B230 - 252
16X-RAY DIFFRACTION16B253 - 285
17X-RAY DIFFRACTION17B286 - 299
18X-RAY DIFFRACTION18B300 - 345
19X-RAY DIFFRACTION19C54 - 68
20X-RAY DIFFRACTION20C69 - 96
21X-RAY DIFFRACTION21C97 - 156
22X-RAY DIFFRACTION22C157 - 186
23X-RAY DIFFRACTION23C187 - 229
24X-RAY DIFFRACTION24C230 - 252
25X-RAY DIFFRACTION25C253 - 285
26X-RAY DIFFRACTION26C286 - 299
27X-RAY DIFFRACTION27C300 - 345

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