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- PDB-4dmz: PelD 156-455 from Pseudomonas aeruginosa PA14, apo form -

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Basic information

Entry
Database: PDB / ID: 4dmz
TitlePelD 156-455 from Pseudomonas aeruginosa PA14, apo form
ComponentsPutative uncharacterized protein pelD
KeywordsNucleotide-binding Protein / GAF domain / GGDEF domain / c-di-GMP receptor / Inner membrane / Gram negative bacteria
Function / homology
Function and homology information


membrane => GO:0016020 / nucleotide binding / membrane
Similarity search - Function
Alpha-Beta Plaits - #2880 / PelD, GGDEF domain / PelD, GGDEF domain superfamily / PelD GGDEF domain / GAF domain / GAF domain / GAF domain / GAF domain / GAF-like domain superfamily / Beta-Lactamase ...Alpha-Beta Plaits - #2880 / PelD, GGDEF domain / PelD, GGDEF domain superfamily / PelD GGDEF domain / GAF domain / GAF domain / GAF domain / GAF domain / GAF-like domain superfamily / Beta-Lactamase / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Sugar transporter / Uncharacterized protein
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.102 Å
AuthorsWhitney, J.C. / Colvin, K.M. / Marmont, L.S. / Robinson, H. / Parsek, M.R. / Howell, P.L.
CitationJournal: J.Biol.Chem. / Year: 2012
Title: Structure of the Cytoplasmic Region of PelD, a Degenerate Diguanylate Cyclase Receptor That Regulates Exopolysaccharide Production in Pseudomonas aeruginosa.
Authors: Whitney, J.C. / Colvin, K.M. / Marmont, L.S. / Robinson, H. / Parsek, M.R. / Howell, P.L.
History
DepositionFeb 8, 2012Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 23, 2012Provider: repository / Type: Initial release
Revision 1.1May 30, 2012Group: Database references
Revision 1.2Jul 25, 2012Group: Database references
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Putative uncharacterized protein pelD
B: Putative uncharacterized protein pelD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,91426
Polymers72,1202
Non-polymers79424
Water2,324129
1
A: Putative uncharacterized protein pelD
B: Putative uncharacterized protein pelD
hetero molecules

A: Putative uncharacterized protein pelD
B: Putative uncharacterized protein pelD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)145,82952
Polymers144,2404
Non-polymers1,58948
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-x+1,-y,z1
Buried area13030 Å2
ΔGint-264 kcal/mol
Surface area46110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)88.511, 113.346, 61.846
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11A-608-

HOH

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Components

#1: Protein Putative uncharacterized protein pelD


Mass: 36059.996 Da / Num. of mol.: 2 / Fragment: Soluble fragment
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: UCBPP-PA14 / Gene: pelD, PA14_24510 / Production host: Escherichia coli (E. coli) / References: UniProt: Q02PM6, UniProt: A0A0H2ZD98*PLUS
#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: Mg
#3: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 129 / 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: 2.15 Å3/Da / Density % sol: 42.81 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 11.5% PEG 8000, 0.1M Tris-HCl, 0.2M Magnesium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.075 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 16, 2011
RadiationMonochromator: Si 111 channel / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.075 Å / Relative weight: 1
ReflectionResolution: 2.1→50 Å / Num. obs: 36951 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software
NameVersionClassification
HKL-2000data collection
SOLVEphasing
PHENIX(phenix.refine: 1.7.1_743)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: SAD / Resolution: 2.102→47.728 Å / SU ML: 0.67 / σ(F): 1.34 / Phase error: 24.83 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2378 2000 5.41 %Random
Rwork0.1956 ---
obs0.1979 36951 99.92 %-
all-36980 --
Solvent computationShrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 54.444 Å2 / ksol: 0.336 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-5.5518 Å2-0 Å20 Å2
2---8.0278 Å2-0 Å2
3---2.476 Å2
Refinement stepCycle: LAST / Resolution: 2.102→47.728 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4175 0 40 129 4344
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0074271
X-RAY DIFFRACTIONf_angle_d0.9935796
X-RAY DIFFRACTIONf_dihedral_angle_d13.1231560
X-RAY DIFFRACTIONf_chiral_restr0.061699
X-RAY DIFFRACTIONf_plane_restr0.003759
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.102-2.15440.29951410.24632476X-RAY DIFFRACTION99
2.1544-2.21270.32281410.22752458X-RAY DIFFRACTION100
2.2127-2.27780.2811390.2132422X-RAY DIFFRACTION100
2.2778-2.35130.27391410.21872469X-RAY DIFFRACTION100
2.3513-2.43530.26281410.21212459X-RAY DIFFRACTION100
2.4353-2.53280.29721430.21622492X-RAY DIFFRACTION100
2.5328-2.64810.28781400.21632452X-RAY DIFFRACTION100
2.6481-2.78770.25851420.21922487X-RAY DIFFRACTION100
2.7877-2.96230.34061430.22692492X-RAY DIFFRACTION100
2.9623-3.1910.30161410.21362484X-RAY DIFFRACTION100
3.191-3.51210.23811440.1992507X-RAY DIFFRACTION100
3.5121-4.020.22541450.17172531X-RAY DIFFRACTION100
4.02-5.06390.16821450.15092540X-RAY DIFFRACTION100
5.0639-47.740.21311540.20832682X-RAY DIFFRACTION100
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)
13.189-2.8079-2.50372.83463.18015.2178-0.334-0.29050.5894-0.42270.9562-1.0699-0.32720.3315-0.56170.3647-0.04870.00180.3412-0.08950.404225.9518-11.279-35.4279
27.44691.1776-0.40083.0997-0.50097.80830.1247-0.2011.1688-0.02170.21550.3127-0.8353-0.7741-0.22230.19660.07790.03070.4379-0.120.402614.2312-8.7601-30.6902
31.3007-1.3961-2.43642.61561.6185.7230.232-0.8540.29130.2906-0.30520.5624-0.1798-1.23190.15690.3805-0.05810.16420.9603-0.27240.51217.9651-14.2426-21.2562
43.075-0.32141.914.35750.12191.2199-0.3115-1.0969-0.1851.1058-0.38670.44750.3811-1.34210.53180.3727-0.13220.15261.3087-0.23350.63351.6926-18.3018-22.8277
53.71710.1335-1.88235.98371.2666.42890.3195-0.9997-0.02440.8677-0.29110.28070.9804-0.3394-0.02410.4055-0.15830.07030.6022-0.0450.294912.6166-23.4769-20.5816
69.52985.12492.90573.12293.1677.39480.04560.0138-0.03890.4367-0.0272-0.42490.63610.0623-0.00250.3356-0.04680.01710.3172-0.02590.246121.0412-19.3476-25.9435
74.34273.8641.92194.08353.13524.15560.0375-0.3960.6399-0.056-0.20110.56450.0462-0.13870.16540.304-0.0101-0.00310.276-0.0190.371832.7988-14.651-20.0557
87.97175.9856-1.34269.1189-2.77045.2616-0.15840.31670.4703-0.2901-0.0821-0.08860.20930.65120.15820.24220.06630.06720.2840.01990.309149.2285-8.8316-29.4172
95.69145.43641.8145.28542.56846.34120.17280.49940.0011-0.08710.252-0.15910.38640.3169-0.32360.2610.0414-0.03630.20340.00930.27343.6623-11.2865-26.1675
107.90934.03681.65754.79172.44194.47120.05941.59070.3255-0.4170.3145-0.2224-0.0885-0.5903-0.27990.48460.1350.05450.77130.08650.294348.2105-10.0013-39.8587
114.81575.1401-3.3745.6755-4.37036.0207-0.66850.734-0.7576-1.1610.4288-0.69341.0230.67990.40810.49010.08840.07410.5349-0.01630.477552.9854-15.1068-31.6173
123.03071.84551.61646.5742-1.54412.8225-0.0904-0.5896-0.45880.4932-0.19060.57230.6558-0.19250.21050.45660.02010.03790.337-0.02910.381844.4084-19.2321-15.5025
133.066-3.6513-2.70955.97322.35039.09460.1031-1.08590.9081-0.0242-0.0330.1184-0.67730.63810.04710.3356-0.1072-0.03670.37840.00960.31523.0478-9.6815-41.6004
146.23661.4852-0.94672.6388-1.31367.58530.2430.14110.3007-0.3480.1788-0.55410.38731.2787-0.28630.3760.03820.0570.5195-0.10250.380728.4736-20.3066-45.9102
155.34460.2748-2.71485.0341-0.32925.07060.23710.18840.0648-0.89620.0304-0.32720.05560.5938-0.29180.4098-0.0210.0150.3184-0.10420.244324.1092-28.6242-54.4169
163.94542.68355.014.94263.71826.40550.14370.6305-0.8364-0.63480.2297-0.30751.43820.3112-0.3660.5704-0.01520.03640.3535-0.07320.337721.3968-35.752-51.9312
176.08471.313-2.03755.5986-0.00473.8273-0.10580.552-0.037-0.66950.16320.2763-0.1348-0.1005-0.04940.3608-0.0779-0.02210.288-0.02670.212914.1764-26.2406-54.8849
188.35793.2785-0.65792.9732-0.87046.7924-0.01810.78990.1127-0.15650.2093-0.0546-0.08870.1609-0.20480.3496-0.04950.00410.2446-0.01440.276517.9458-15.7062-51.0913
193.92290.7133-3.96118.9348-3.11344.67420.26870.6187-0.3481-0.64880.26450.02970.2835-0.5335-0.50510.4656-0.0366-0.0240.41780.0140.407416.565-5.0231-56.8538
203.00722.1502-0.78026.6697-1.5534.0880.492-0.03840.02721.1531-0.5287-0.6348-1.05380.26640.07740.615-0.0326-0.02540.41690.12330.375416.215712.5047-48.6542
211.372-0.221-0.15562.8945-1.5426.56640.29310.0798-0.07221.1129-0.30370.0358-0.80710.38810.04530.4544-0.0745-0.00810.37580.13410.337416.98147.529-51.3292
221.2735-0.0497-0.19340.8002-0.68510.62270.0049-0.1360.50750.0784-0.1201-0.2856-0.85960.3555-1.05032.1164-0.46520.39470.10160.17090.34714.794514.0387-37.5769
231.80952.58541.56157.95425.61284.38460.3187-0.10250.58530.72960.03861.2402-1.2669-0.714-0.41810.81250.12390.20290.37480.21750.59039.063812.5871-48.8014
248.60834.2089-1.19242.7226-0.54674.5221-0.40631.065-0.5698-1.79820.56060.79080.4936-1.3256-0.1190.6832-0.0159-0.04950.57420.05830.61119.69523.9787-61.8527
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 156:173)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 174:195)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 196:217)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 218:230)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 231:289)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 290:308)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 318:338)
8X-RAY DIFFRACTION8(CHAIN A AND RESID 339:365)
9X-RAY DIFFRACTION9(CHAIN A AND RESID 366:396)
10X-RAY DIFFRACTION10(CHAIN A AND RESID 397:411)
11X-RAY DIFFRACTION11(CHAIN A AND RESID 412:429)
12X-RAY DIFFRACTION12(CHAIN A AND RESID 430:455)
13X-RAY DIFFRACTION13(CHAIN B AND RESID 156:173)
14X-RAY DIFFRACTION14(CHAIN B AND RESID 174:195)
15X-RAY DIFFRACTION15(CHAIN B AND RESID 196:217)
16X-RAY DIFFRACTION16(CHAIN B AND RESID 218:230)
17X-RAY DIFFRACTION17(CHAIN B AND RESID 231:289)
18X-RAY DIFFRACTION18(CHAIN B AND RESID 290:310)
19X-RAY DIFFRACTION19(CHAIN B AND RESID 319:338)
20X-RAY DIFFRACTION20(CHAIN B AND RESID 339:365)
21X-RAY DIFFRACTION21(CHAIN B AND RESID 366:396)
22X-RAY DIFFRACTION22(CHAIN B AND RESID 397:415)
23X-RAY DIFFRACTION23(CHAIN B AND RESID 416:429)
24X-RAY DIFFRACTION24(CHAIN B AND RESID 430:455)

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