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- PDB-9fun: Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF) + CoA + ... -

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Basic information

Entry
Database: PDB / ID: 9fun
TitleSuccinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF) + CoA + benzylsuccinate (weakly occupied)
Components(Subunit of Benzylsuccinate CoA- ...) x 2
KeywordsTRANSFERASE / CoA transferase / toluene degradation
Function / homology
Function and homology information


CoA-transferase activity
Similarity search - Function
: / CoA-transferase family III / CoA-transferase family III domain 1 superfamily / CoA-transferase family III domain 3 superfamily / CoA-transferase family III
Similarity search - Domain/homology
L-BENZYLSUCCINIC ACID / COENZYME A / TRIETHYLENE GLYCOL / Subunit of Benzylsuccinate CoA-transferase / Subunit of Benzylsuccinate CoA-transferase
Similarity search - Component
Biological speciesAromatoleum aromaticum EbN1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsErmler, U. / Heider, J. / Demmer, U.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: Structure of the succinyl-CoA:(R)-benzylsuccinate CoA-transferase
Authors: Schuehle, K. / Demmer, U. / Heider, J. / Ermler, U.
History
DepositionJun 26, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 14, 2026Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Subunit of Benzylsuccinate CoA-transferase
B: Subunit of Benzylsuccinate CoA-transferase
C: Subunit of Benzylsuccinate CoA-transferase
D: Subunit of Benzylsuccinate CoA-transferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)182,82819
Polymers180,4794
Non-polymers2,34915
Water12,611700
1
A: Subunit of Benzylsuccinate CoA-transferase
B: Subunit of Benzylsuccinate CoA-transferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)90,7307
Polymers90,2402
Non-polymers4915
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13800 Å2
ΔGint-92 kcal/mol
Surface area29870 Å2
2
C: Subunit of Benzylsuccinate CoA-transferase
D: Subunit of Benzylsuccinate CoA-transferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)92,09812
Polymers90,2402
Non-polymers1,85910
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15650 Å2
ΔGint-93 kcal/mol
Surface area28050 Å2
Unit cell
Length a, b, c (Å)92.300, 101.290, 192.340
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Subunit of Benzylsuccinate CoA- ... , 2 types, 4 molecules ACBD

#1: Protein Subunit of Benzylsuccinate CoA-transferase


Mass: 45443.934 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Aromatoleum aromaticum EbN1 (bacteria) / Gene: bbsE, c2A312 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5P687
#2: Protein Subunit of Benzylsuccinate CoA-transferase


Mass: 44795.652 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Aromatoleum aromaticum EbN1 (bacteria) / Gene: bbsF, c2A311 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5P688

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Non-polymers , 6 types, 715 molecules

#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#5: Chemical ChemComp-COA / COENZYME A


Mass: 767.534 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C21H36N7O16P3S
#6: Chemical ChemComp-BZS / L-BENZYLSUCCINIC ACID


Mass: 208.211 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H12O4 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O4 / Feature type: SUBJECT OF INVESTIGATION
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 700 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationN

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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: 2.49 Å3/Da / Density % sol: 50.62 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / Details: PEG 10000, Tris/HCl, NaCl, glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 8, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2→48.976 Å / Num. obs: 119874 / % possible obs: 98.1 % / Redundancy: 5.7 % / CC1/2: 0.999 / Rmerge(I) obs: 0.085 / Rrim(I) all: 0.093 / Net I/σ(I): 17.47
Reflection shell
Resolution (Å)Rmerge(I) obsNum. unique obsCC1/2Rrim(I) allDiffraction-ID
2-2.11.085156340.7411.191
2.1-2.30.63246040.8920.6891
2.3-2.50.337173550.9620.3691
2.5-30.149259150.9920.1631
3-3.80.05182200.9980.0551
3.8-4.70.03184160.9990.0341
4.7-60.02949790.9990.0321
6-80.02526990.9990.0281
8-120.02214090.9990.0251
12-500.0216380.9990.0231

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
XSCALEdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→48.976 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23.27 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2096 5890 4.91 %
Rwork0.1784 --
obs0.1799 119874 98.08 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2→48.976 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12604 0 153 700 13457
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005
X-RAY DIFFRACTIONf_angle_d0.816
X-RAY DIFFRACTIONf_dihedral_angle_d7.8841903
X-RAY DIFFRACTIONf_chiral_restr0.0471867
X-RAY DIFFRACTIONf_plane_restr0.0082359
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.020.44191710.37193434X-RAY DIFFRACTION89
2.02-2.050.39441780.34343640X-RAY DIFFRACTION95
2.05-2.070.33781790.32113775X-RAY DIFFRACTION98
2.07-2.10.32871970.30863676X-RAY DIFFRACTION97
2.1-2.130.30891950.28413797X-RAY DIFFRACTION99
2.13-2.150.33171890.27663768X-RAY DIFFRACTION98
2.15-2.190.28452200.25823772X-RAY DIFFRACTION99
2.19-2.220.30072240.24693739X-RAY DIFFRACTION99
2.22-2.250.26311910.24073778X-RAY DIFFRACTION98
2.25-2.290.25651870.21163840X-RAY DIFFRACTION100
2.29-2.330.24981870.20713728X-RAY DIFFRACTION98
2.33-2.370.25652060.20693776X-RAY DIFFRACTION98
2.37-2.420.21421860.18583810X-RAY DIFFRACTION99
2.42-2.470.27191850.18493810X-RAY DIFFRACTION99
2.47-2.520.21062090.17613779X-RAY DIFFRACTION99
2.52-2.580.23551850.18183831X-RAY DIFFRACTION99
2.58-2.640.19761970.17723808X-RAY DIFFRACTION99
2.64-2.710.22281940.17733821X-RAY DIFFRACTION99
2.71-2.790.22461920.17973829X-RAY DIFFRACTION99
2.79-2.880.21651820.19053808X-RAY DIFFRACTION98
2.88-2.990.22111880.18553806X-RAY DIFFRACTION98
2.99-3.110.23111770.17963860X-RAY DIFFRACTION99
3.11-3.250.20542080.17723825X-RAY DIFFRACTION99
3.25-3.420.20222120.16933838X-RAY DIFFRACTION99
3.42-3.630.19372080.16233840X-RAY DIFFRACTION99
3.63-3.910.18132040.14653807X-RAY DIFFRACTION98
3.91-4.310.14432030.1363867X-RAY DIFFRACTION99
4.31-4.930.1592010.1263937X-RAY DIFFRACTION99
4.93-6.210.182050.1523943X-RAY DIFFRACTION99
6.21-48.9760.17432300.16674042X-RAY DIFFRACTION98
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)
13.2027-0.84481.35483.1346-0.18151.83080.13950.4112-0.3731-0.4347-0.0447-0.03250.36780.1449-0.09020.52040.03010.04610.3237-0.09420.2365-14.5997-24.32558.4388
21.13130.35620.09521.37870.22130.88340.04480.1775-0.5912-0.2864-0.0787-0.14380.48940.10040.01510.59580.05970.02360.3056-0.11560.5259-11.3155-37.681917.3812
32.6895-0.5195-0.64341.86050.17851.68120.12610.11-0.4849-0.1177-0.1356-0.24980.33550.23180.0090.43690.0394-0.00490.2309-0.05550.3829-10.8466-32.467325.3492
41.2134-0.12250.031.14960.0341.09310.03970.1326-0.094-0.137-0.0607-0.12750.19690.10450.00030.28640.00290.02930.2279-0.02160.2242-13.449-14.309627.9259
50.58280.1085-0.48622.4258-1.78121.56330.01880.19410.06830.0738-0.004-0.11910.07520.16230.01390.1695-0.03240.03380.2292-0.0340.2065-20.53995.91630.2026
61.8765-0.00720.53883.15440.27021.56410.0236-0.03420.21410.0379-0.0255-0.25360.01710.1617-0.03220.1744-0.03130.04680.2507-0.03050.2182-13.092617.191323.9184
71.4258-0.02560.16273.29320.6151.8120.05970.01460.2414-0.0806-0.05340.1197-0.1314-0.04730.01470.1725-0.00980.02910.24490.00110.2516-18.770616.890821.6969
81.3282-0.29250.13282.79030.16551.4094-0.06260.2462-0.0682-0.63540.0821-0.00490.24590.2422-0.09980.51650.04070.08470.4068-0.03680.2106-8.8094-8.65212.476
91.20420.18240.10214.73620.67741.16310.01580.6677-0.7795-0.66580.09560.05020.4464-0.0403-0.06510.8070.0564-0.01050.52-0.25150.5642-12.3924-35.44631.2083
103.84830.124-1.63441.82740.58154.42650.25670.02110.7128-0.0892-0.03-0.2145-0.58960.4689-0.19770.2956-0.02550.05040.38020.02030.43887.6566-2.600430.0114
110.7549-0.0524-0.320.9093-0.26321.09280.02280.0876-0.0353-0.1592-0.0047-0.12950.06860.1563-0.02460.25170.01110.0250.1914-0.03880.189-14.7065-10.953926.7176
121.72110.8297-0.46862.5709-0.66752.1091-0.0651-0.28880.41840.22930.0791-0.0789-0.2735-0.07980.03710.28240.0546-0.05260.3167-0.12990.336-9.11227.9122-15.7651
130.93170.06260.40391.02920.41071.1907-0.0371-0.11960.19460.02020.0189-0.0705-0.0745-0.04260.00480.16020.01530.00550.2007-0.02330.2297-10.710816.3715-32.2158
141.28340.14070.77942.05951.02272.43390.1372-0.0729-0.26630.136-0.02010.05810.6317-0.1357-0.09360.4057-0.0110.00310.27210.03720.228-15.8619-9.7726-21.4649
151.71450.07730.20235.8214-0.06172.3649-0.182-0.49870.8070.82070.1086-0.2451-0.64160.03490.0450.46360.0377-0.10580.39-0.20860.5027-6.711835.1629-6.3296
163.81150.73792.21322.5021.89723.37870.06220.0021-0.1582-0.04760.0013-0.14120.19770.083-0.0750.16380.01990.03270.190.01030.19292.47790.8115-38.0188
173.102-0.2021-0.29683.41461.21191.5816-0.0188-0.2604-0.09870.34360.0383-0.27960.33450.0685-0.0530.31710.0294-0.03120.233-0.01440.291213.6632-5.8778-25.1852
184.21111.5512-0.98961.8077-0.28540.3808-0.0358-0.4619-0.24650.35310.0361-0.33740.10.12210.02170.33610.0865-0.03260.3286-0.01960.23631.7054-3.1334-18.5034
191.54020.06790.31981.8456-0.04751.1594-0.0139-0.10120.02930.14970.0520.08830.1826-0.08860.020.2252-0.0260.00850.2724-0.00710.1715-18.75051.5753-24.5891
202.59360.0397-0.64991.34320.04340.9025-0.0516-0.27360.07510.2140.0584-0.1795-0.0166-0.0101-0.04160.23020.028-0.03650.2915-0.04370.2027-1.73349.0969-17.3151
211.9331-0.81780.63951.4773-0.31851.0224-0.1006-0.33060.02610.24960.03220.0875-0.0131-0.233-0.05720.1498-0.00140.02210.2808-0.01420.2054-30.308714.2361-28.74
223.5295-0.53530.6392.12740.18771.8461-0.121-0.53050.26850.4470.21120.0375-0.2387-0.42440.00620.27230.08820.00840.3886-0.07320.3244-39.444927.0402-26.6463
232.2689-1.15140.52691.40520.56132.1233-0.0253-0.09020.0414-0.00880.06880.22390.0244-0.3235-0.01980.13210.0107-0.00770.2288-0.02450.2511-35.429420.8148-37.66
242.1148-1.1017-0.20021.16030.16050.77180.07370.10830.1349-0.0746-0.0658-0.0615-0.0886-0.00830.01620.1727-0.01690.00830.190.00560.1809-15.927816.8825-43.155
252.2371-1.4620.20071.0401-0.42151.0980.11030.09670.1401-0.1549-0.0725-0.267-0.0490.1004-0.02180.1931-0.01160.04230.21350.01980.22991.58999.4042-43.0961
263.0114-1.16370.23483.8705-0.69791.61990.14510.30670.171-0.3545-0.1605-0.49420.18590.2767-0.0360.33540.06860.05190.3613-0.02380.369921.2852-7.9881-40.8101
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 78 )
2X-RAY DIFFRACTION2chain 'A' and (resid 79 through 107 )
3X-RAY DIFFRACTION3chain 'A' and (resid 108 through 141 )
4X-RAY DIFFRACTION4chain 'A' and (resid 142 through 220 )
5X-RAY DIFFRACTION5chain 'A' and (resid 221 through 239 )
6X-RAY DIFFRACTION6chain 'A' and (resid 240 through 266 )
7X-RAY DIFFRACTION7chain 'A' and (resid 267 through 332 )
8X-RAY DIFFRACTION8chain 'A' and (resid 333 through 367 )
9X-RAY DIFFRACTION9chain 'A' and (resid 368 through 409 )
10X-RAY DIFFRACTION10chain 'B' and (resid 4 through 124 )
11X-RAY DIFFRACTION11chain 'B' and (resid 125 through 409 )
12X-RAY DIFFRACTION12chain 'C' and (resid 2 through 110 )
13X-RAY DIFFRACTION13chain 'C' and (resid 111 through 232 )
14X-RAY DIFFRACTION14chain 'C' and (resid 233 through 367 )
15X-RAY DIFFRACTION15chain 'C' and (resid 368 through 409 )
16X-RAY DIFFRACTION16chain 'D' and (resid 4 through 79 )
17X-RAY DIFFRACTION17chain 'D' and (resid 80 through 124 )
18X-RAY DIFFRACTION18chain 'D' and (resid 125 through 148 )
19X-RAY DIFFRACTION19chain 'D' and (resid 149 through 180 )
20X-RAY DIFFRACTION20chain 'D' and (resid 181 through 228 )
21X-RAY DIFFRACTION21chain 'D' and (resid 229 through 263 )
22X-RAY DIFFRACTION22chain 'D' and (resid 264 through 294 )
23X-RAY DIFFRACTION23chain 'D' and (resid 295 through 320 )
24X-RAY DIFFRACTION24chain 'D' and (resid 321 through 349 )
25X-RAY DIFFRACTION25chain 'D' and (resid 350 through 383 )
26X-RAY DIFFRACTION26chain 'D' and (resid 384 through 409 )

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