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- PDB-5obi: PCE reductive dehalogenase from S. multivorans with 5-METHOXYBENZ... -

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Basic information

Entry
Database: PDB / ID: 5obi
TitlePCE reductive dehalogenase from S. multivorans with 5-METHOXYBENZIMIDAZOLYL-NORCOBAMIDE cofactor
ComponentsTetrachloroethene reductive dehalogenase catalytic subunit PceA
KeywordsOXIDOREDUCTASE / organohalide respiration anaerobic crystallisation cobalamin
Function / homology
Function and homology information


4 iron, 4 sulfur cluster binding / identical protein binding / metal ion binding
Similarity search - Function
Reductive dehalogenase / Reductive dehalogenase domain / Reductive dehalogenase subunit / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / 4Fe-4S ferredoxin, iron-sulphur binding, conserved site / 4Fe-4S ferredoxin-type iron-sulfur binding region signature. / 4Fe-4S ferredoxin-type iron-sulfur binding domain profile. / 4Fe-4S ferredoxin-type, iron-sulphur binding domain
Similarity search - Domain/homology
BENZAMIDINE / 5-Methoxybenzimidazolyl-norcobamide / IRON/SULFUR CLUSTER / Tetrachloroethene reductive dehalogenase catalytic subunit PceA
Similarity search - Component
Biological speciesSulfurospirillum multivorans DSM 12446 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.599 Å
AuthorsKeller, S. / Kunze, C. / Bommer, M. / Paetz, C. / Menezes, R.C. / Svatos, A. / Dobbek, H. / Schubert, T.
Funding support Germany, 2items
OrganizationGrant numberCountry
German Research FoundationSFB1078 Germany
German Research FoundationFOR1530 Germany
CitationJournal: J. Bacteriol. / Year: 2018
Title: Selective Utilization of Benzimidazolyl-Norcobamides as Cofactors by the Tetrachloroethene Reductive Dehalogenase of Sulfurospirillum multivorans.
Authors: Keller, S. / Kunze, C. / Bommer, M. / Paetz, C. / Menezes, R.C. / Svatos, A. / Dobbek, H. / Schubert, T.
History
DepositionJun 27, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 14, 2018Provider: repository / Type: Initial release
Revision 1.1Feb 21, 2018Group: Database references / Category: citation / Item: _citation.title
Revision 1.2Mar 28, 2018Group: Data collection / Database references / Category: citation / Item: _citation.title
Revision 1.3Apr 4, 2018Group: Data collection / Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.4Jan 17, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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.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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Tetrachloroethene reductive dehalogenase catalytic subunit PceA
B: Tetrachloroethene reductive dehalogenase catalytic subunit PceA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)108,95314
Polymers104,3292
Non-polymers4,62412
Water13,061725
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11040 Å2
ΔGint-144 kcal/mol
Surface area29130 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.585, 73.585, 185.284
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number76
Space group name H-MP41

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Tetrachloroethene reductive dehalogenase catalytic subunit PceA


Mass: 52164.387 Da / Num. of mol.: 2 / Source method: isolated from a natural source
Source: (natural) Sulfurospirillum multivorans DSM 12446 (bacteria)
References: UniProt: W6EQP0

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Non-polymers , 5 types, 737 molecules

#2: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER


Mass: 351.640 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe4S4
#3: Chemical ChemComp-OBL / 5-Methoxybenzimidazolyl-norcobamide


Mass: 1318.302 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C60H85CoN13O15P
#4: Chemical ChemComp-BEN / BENZAMIDINE


Mass: 120.152 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C7H8N2
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 725 / 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: 2.5 Å3/Da / Density % sol: 52 %
Crystal growTemperature: 291 K / Method: vapor diffusion
Details: 15 percent PEG 3350, 200 mM sodium malonate, 2 percent benzamidineHCl, and 50 mM TrisHCl, pH 7.5 under an atmosphere of 95 percent N2, 5 percent H2 and less than 10 ppm oxygen

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.91841 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 2, 2016
RadiationMonochromator: Si-111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.91841 Å / Relative weight: 1
ReflectionResolution: 1.599→39.8 Å / Num. obs: 129127 / % possible obs: 99.9 % / Observed criterion σ(F): 2 / Redundancy: 13.8 % / Biso Wilson estimate: 20.2 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.098 / Rpim(I) all: 0.027 / Net I/σ(I): 19
Reflection shellResolution: 1.599→1.656 Å / Redundancy: 13.6 % / Rmerge(I) obs: 1.565 / Mean I/σ(I) obs: 1.69 / Num. unique obs: 12767 / CC1/2: 0.875 / Rrim(I) all: 0.4355 / % possible all: 99.5

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575)refinement
XDSNov 1, 2016data reduction
XDSNov 1, 2016data scaling
PHENIX(1.11.1_2575)phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4UQU
Resolution: 1.599→39.793 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 17.11
RfactorNum. reflection% reflectionSelection details
Rfree0.1723 6455 5 %Random
Rwork0.1508 ---
obs0.1518 129114 99.86 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 26.5 Å2
Refinement stepCycle: LAST / Resolution: 1.599→39.793 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6817 0 251 725 7793
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0077320
X-RAY DIFFRACTIONf_angle_d0.9279971
X-RAY DIFFRACTIONf_dihedral_angle_d3.9976018
X-RAY DIFFRACTIONf_chiral_restr0.0591057
X-RAY DIFFRACTIONf_plane_restr0.0061327
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5989-1.61710.29342050.27783881X-RAY DIFFRACTION97
1.6171-1.63610.32082160.26254120X-RAY DIFFRACTION100
1.6361-1.65610.2582130.24394042X-RAY DIFFRACTION100
1.6561-1.6770.22922190.23544148X-RAY DIFFRACTION100
1.677-1.69910.25552140.22854067X-RAY DIFFRACTION100
1.6991-1.72240.2562150.21884087X-RAY DIFFRACTION100
1.7224-1.7470.25982140.20934077X-RAY DIFFRACTION100
1.747-1.77310.2112150.19264078X-RAY DIFFRACTION100
1.7731-1.80080.20812160.18314110X-RAY DIFFRACTION100
1.8008-1.83030.1822160.17824103X-RAY DIFFRACTION100
1.8303-1.86180.2092160.17694092X-RAY DIFFRACTION100
1.8618-1.89570.20182150.17324094X-RAY DIFFRACTION100
1.8957-1.93220.17112160.15724111X-RAY DIFFRACTION100
1.9322-1.97160.19632140.15034049X-RAY DIFFRACTION100
1.9716-2.01450.1832140.14944070X-RAY DIFFRACTION100
2.0145-2.06130.16442170.14624121X-RAY DIFFRACTION100
2.0613-2.11290.16832150.1434090X-RAY DIFFRACTION100
2.1129-2.170.17952170.1424132X-RAY DIFFRACTION100
2.17-2.23380.16012140.1424054X-RAY DIFFRACTION100
2.2338-2.30590.16682150.1364094X-RAY DIFFRACTION100
2.3059-2.38830.15782150.13994079X-RAY DIFFRACTION100
2.3883-2.4840.16142150.14364095X-RAY DIFFRACTION100
2.484-2.5970.15422160.1424097X-RAY DIFFRACTION100
2.597-2.73390.16432180.14594135X-RAY DIFFRACTION100
2.7339-2.90510.17922130.14934049X-RAY DIFFRACTION100
2.9051-3.12930.16992160.14694099X-RAY DIFFRACTION100
3.1293-3.44410.16932160.14114121X-RAY DIFFRACTION100
3.4441-3.94210.14482170.13174109X-RAY DIFFRACTION100
3.9421-4.96510.13742170.12594131X-RAY DIFFRACTION100
4.9651-39.80520.16752160.14954124X-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)
10.31290.2060.13310.44010.44370.2930.0676-0.14170.02080.0522-0.01510.0781-0.024-0.1972-0.00020.1730.0204-0.01670.2316-0.04310.1861-13.8925-18.20495.0983
20.17870.02860.14080.45350.17670.4183-0.0440.08920.0248-0.17950.0365-0.0223-0.1858-0.01080.00070.2484-0.0275-0.02010.137-0.00060.1634-1.072-15.9312-21.9437
30.0868-0.083-0.01010.26170.03350.04770.0226-0.0089-0.03060.0556-0.03810.07510.1275-0.08050.00010.215-0.0669-0.01590.1932-0.01260.1746-17.9193-43.2127-6.8421
40.23730.1163-0.07220.69390.15680.4326-0.01590.03280.0649-0.1293-0.03840.1488-0.0589-0.1704-0.02120.16810.027-0.06420.2215-0.03530.1947-21.3929-22.7048-17.2562
50.16830.28330.02940.58190.12790.58590.0059-0.05090.0146-0.0016-0.03480.0231-0.0766-0.090900.14770.0011-0.03470.141-0.02070.1376-9.757-22.8877-4.5521
60.07890.12440.1040.28660.25490.2264-0.0023-0.03590.105-0.0544-0.04330.0564-0.3527-0.067800.29780.0467-0.04430.1494-0.02720.1865-9.722-3.7531-7.124
70.11280.0877-0.04750.0647-0.07560.1018-0.0609-0.1190.0224-0.0133-0.0423-0.0252-0.15280.16010.00180.2126-0.007-0.03060.1797-0.00950.16252.0348-16.00185.2088
8-0.08860.0917-0.05590.01460.25120.33240.0338-0.1831-0.01850.1690.0305-0.07260.02810.09220.01990.2118-0.0439-0.03660.2118-0.03860.20354.0575-26.11123.2914
90.17540.1042-0.10160.82780.06170.6926-0.01710.0263-0.03770.00170.1208-0.23170.31850.11740.00060.22910.0558-0.04440.1661-0.06180.26419.0424-56.1209-19.3865
100.1643-0.0449-0.11610.15530.27650.17040.0606-0.05730.0020.1251-0.06520.0510.2084-0.1116-0.01180.2808-0.0901-0.03660.1650.01020.1715-14.933-54.4826-8.9543
110.10640.0313-0.01170.36730.32020.66-0.00040.0624-0.0336-0.11830.09-0.1237-0.02210.05320.00030.1798-0.0218-0.00380.1503-0.03410.18527.5652-35.544-24.9792
120.41160.2474-0.05930.8060.30770.4198-0.00570.0694-0.0756-0.09580.097-0.12170.08560.03260.00010.2089-0.0185-0.0140.1474-0.02660.16822.8498-45.5174-27.2445
130.20920.31450.10730.67230.13310.59590.05660.0177-0.09050.07330.0612-0.18470.16420.08210.11770.19670.0286-0.06490.1089-0.03780.21699.0348-51.4583-15.2777
140.11910.05930.25150.27050.31590.45730.1023-0.0442-0.060.2211-0.0129-0.1150.1710.04950.01860.2456-0.009-0.06890.16070.00850.19894.6988-43.648-1.5259
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 35 )
2X-RAY DIFFRACTION2chain 'A' and (resid 36 through 119 )
3X-RAY DIFFRACTION3chain 'A' and (resid 120 through 153 )
4X-RAY DIFFRACTION4chain 'A' and (resid 154 through 207 )
5X-RAY DIFFRACTION5chain 'A' and (resid 208 through 338 )
6X-RAY DIFFRACTION6chain 'A' and (resid 339 through 379 )
7X-RAY DIFFRACTION7chain 'A' and (resid 380 through 404 )
8X-RAY DIFFRACTION8chain 'A' and (resid 405 through 462 )
9X-RAY DIFFRACTION9chain 'B' and (resid 6 through 52 )
10X-RAY DIFFRACTION10chain 'B' and (resid 53 through 98 )
11X-RAY DIFFRACTION11chain 'B' and (resid 99 through 176 )
12X-RAY DIFFRACTION12chain 'B' and (resid 177 through 235 )
13X-RAY DIFFRACTION13chain 'B' and (resid 236 through 379 )
14X-RAY DIFFRACTION14chain 'B' and (resid 380 through 461 )

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