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- PDB-8j54: Crystal structure of RXR/DR2 complex -

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Basic information

Entry
Database: PDB / ID: 8j54
TitleCrystal structure of RXR/DR2 complex
Components
  • DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')
  • DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')
  • Retinoic acid receptor RXR
KeywordsDNA/DNA BINDING PROTEIN / retinoid-related orphan receptor / DR2 / DNA BINDING PROTEIN / DNA-DNA BINDING PROTEIN complex
Function / homology
Function and homology information


nuclear steroid receptor activity / sequence-specific DNA binding / DNA-binding transcription factor activity / DNA-templated transcription / zinc ion binding / nucleus
Similarity search - Function
Nuclear/hormone receptor activator site AF-1 / Nuclear/hormone receptor activator site AF-1 / Retinoid X receptor/HNF4 / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Zinc finger, C4 type (two domains) / Nuclear hormone receptors DNA-binding domain profile. / c4 zinc finger in nuclear hormone receptors / Nuclear hormone receptor, ligand-binding domain ...Nuclear/hormone receptor activator site AF-1 / Nuclear/hormone receptor activator site AF-1 / Retinoid X receptor/HNF4 / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Zinc finger, C4 type (two domains) / Nuclear hormone receptors DNA-binding domain profile. / c4 zinc finger in nuclear hormone receptors / Nuclear hormone receptor, ligand-binding domain / Nuclear hormone receptor-like domain superfamily / Nuclear receptor (NR) ligand-binding (LBD) domain profile. / Ligand binding domain of hormone receptors / Ligand-binding domain of nuclear hormone receptor / Zinc finger, NHR/GATA-type
Similarity search - Domain/homology
DNA / DNA (> 10) / Retinoic acid receptor RXR
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.72 Å
AuthorsChen, Y. / Jiang, L.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)81974074 and 82172654 China
CitationJournal: Structure / Year: 2024
Title: Structural characterization of the DNA binding mechanism of retinoic acid-related orphan receptor gamma.
Authors: Jiang, L. / Liu, X. / Liang, X. / Dai, S. / Wei, H. / Guo, M. / Chen, Z. / Xiao, D. / Chen, Y.
History
DepositionApr 21, 2023Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jan 17, 2024Provider: repository / Type: Initial release
Revision 1.1Feb 14, 2024Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Apr 17, 2024Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')
B: DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')
C: Retinoic acid receptor RXR
D: Retinoic acid receptor RXR
E: Retinoic acid receptor RXR
F: Retinoic acid receptor RXR
N: DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')
P: DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)61,98516
Polymers61,4628
Non-polymers5238
Water00
1
A: DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')
B: DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')
C: Retinoic acid receptor RXR
D: Retinoic acid receptor RXR
hetero molecules


Theoretical massNumber of molelcules
Total (without water)30,9938
Polymers30,7314
Non-polymers2624
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5690 Å2
ΔGint-63 kcal/mol
Surface area13790 Å2
MethodPISA
2
E: Retinoic acid receptor RXR
F: Retinoic acid receptor RXR
N: DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')
P: DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)30,9938
Polymers30,7314
Non-polymers2624
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4860 Å2
ΔGint-30 kcal/mol
Surface area14770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)36.239, 63.646, 244.649
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: DNA chain DNA (5'-D(*CP*AP*TP*GP*AP*CP*CP*TP*AP*CP*TP*GP*AP*CP*CP*TP*AP*G)-3')


Mass: 5460.556 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#2: DNA chain DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*GP*TP*AP*GP*GP*TP*CP*AP*TP*G)-3')


Mass: 5571.614 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#3: Protein
Retinoic acid receptor RXR / ROR gamma / Nuclear receptor subfamily 2 group B member


Mass: 9849.454 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Rxra, RXR alpha / Production host: Escherichia coli (E. coli) / References: UniProt: Q6LC96
#4: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
Has ligand of interestN

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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: 2.3 Å3/Da / Density % sol: 46.41 %
Crystal growTemperature: 278 K / Method: vapor diffusion, hanging drop
Details: 0.1 M Bis-Tris6.5, 0.01 mM CaCl2, 18-23% PEG2000MME

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.979 Å
DetectorType: DECTRIS EIGER2 S 9M / Detector: PIXEL / Date: Apr 23, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.7→38.79 Å / Num. obs: 28366 / % possible obs: 96.77 % / Redundancy: 12.3 % / CC1/2: 0.998 / Net I/σ(I): 16.5
Reflection shellResolution: 2.7→2.82 Å / Num. unique obs: 1554 / CC1/2: 0.978

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Processing

Software
NameVersionClassification
PHENIX(1.19.2_4158: ???)refinement
HKL-2000data reduction
autoPROCdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.72→38.79 Å / SU ML: 0.38 / Cross valid method: NONE / σ(F): 1.44 / Phase error: 36.92 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2729 2840 10.01 %
Rwork0.217 --
obs0.2225 28366 96.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.72→38.79 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2488 1461 8 0 3957
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0034156
X-RAY DIFFRACTIONf_angle_d0.4965863
X-RAY DIFFRACTIONf_dihedral_angle_d24.661064
X-RAY DIFFRACTIONf_chiral_restr0.031619
X-RAY DIFFRACTIONf_plane_restr0.002508
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.72-2.770.43331460.33931288X-RAY DIFFRACTION96
2.77-2.820.39591480.33521311X-RAY DIFFRACTION99
2.82-2.870.34781350.32581274X-RAY DIFFRACTION99
2.87-2.930.38181550.32551321X-RAY DIFFRACTION99
2.93-30.3751460.34181304X-RAY DIFFRACTION99
3-3.070.45021410.32491288X-RAY DIFFRACTION99
3.07-3.140.33441370.31441239X-RAY DIFFRACTION96
3.14-3.230.38031400.29931302X-RAY DIFFRACTION95
3.23-3.320.33441460.28331267X-RAY DIFFRACTION95
3.32-3.430.31631280.29191177X-RAY DIFFRACTION93
3.43-3.550.40531370.27731266X-RAY DIFFRACTION95
3.55-3.690.32581130.2505995X-RAY DIFFRACTION74
3.7-3.860.32521430.24021295X-RAY DIFFRACTION99
3.86-4.070.29211500.22361336X-RAY DIFFRACTION100
4.07-4.320.24071440.20941274X-RAY DIFFRACTION100
4.32-4.650.25551440.19851322X-RAY DIFFRACTION100
4.65-5.120.22821510.19831332X-RAY DIFFRACTION100
5.12-5.860.24341430.18721296X-RAY DIFFRACTION100
5.86-7.370.26461510.19171336X-RAY DIFFRACTION100
7.38-38.790.19821420.15531303X-RAY DIFFRACTION99
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)
15.384-0.3314-2.9794.961-2.04057.15190.0571-2.0538-1.2040.6266-0.0902-0.65640.0204-0.60080.14290.81630.06140.02891.73370.15070.6304-5.9477-21.840862.773
23.524-2.5488-0.55011.85231.0446.90851.22360.00090.3618-0.62570.4215-0.84570.06071.3138-0.96420.77080.05050.10561.24310.04270.9240.9888-24.124346.515
38.13241.2921-0.78646.2762-0.54475.5894-0.56891.87191.2527-1.32640.6579-0.351-0.79430.1519-0.38661.23060.13710.09060.8986-0.01320.7383-7.9127-19.764929.2578
48.2249-1.8994-1.09862.49860.88787.46161.91911.0418-0.3777-0.75410.3343-0.0896-0.137-0.8472-1.87971.4915-0.14520.09161.9892-0.03760.8292-1.5605-23.552214.2008
57.93242.3979-3.89162.26271.03914.660.14390.5555-0.53830.08360.3338-0.0223-0.23450.5354-0.40840.77730.1749-0.03490.6469-0.02670.6243-4.3554-23.887535.5556
62.88830.1272-4.00656.5738-0.49875.58060.54530.23932.15562.0853-0.489-0.4449-1.34590.5633-0.35421.042-0.1071-0.03172.06640.12491.08371.282-23.956467.4349
75.55610.8748-0.19432.44423.38735.26881.0749-0.6675-0.2829-1.8589-0.9573-1.0653-1.2665-1.67510.12371.0580.10580.1141.0111-0.05790.6729-8.7222-9.337451.3085
87.35231.3217-1.59236.8245-0.4546.79280.6574-0.2178-0.836-1.3145-0.4356-0.81181.05860.9403-0.16990.90430.17550.07071.1747-0.02940.5593-12.9478-21.342955.8685
94.16450.4616-2.93182.05710.20792.01630.4608-2.19120.41931.1525-0.6540.4021-0.6031-0.07910.10521.34530.02350.07541.7342-0.33691.0229-17.9874-12.141865.9314
102.5533-2.1386-2.45314.30171.08673.6210.4399-0.78690.3069-0.7771-0.4016-0.4420.3086-1.965-0.20530.5007-0.06370.09071.4216-0.22110.7691-17.9519-17.582554.7542
117.35125.4577-1.28896.211-2.48595.9031-0.9323.21830.6057-1.15331.8344-0.90950.78260.8361-0.60160.66250.0752-0.17030.9945-0.07940.5267-19.7727-26.014524.0658
126.7031-4.5164-0.63927.5796-1.22053.34370.92292.098-1.6402-2.1584-0.07270.16430.97290.3953-0.59690.7734-0.0410.00330.7906-0.27930.8593-9.5818-31.096129.7302
134.4814-0.43944.08290.0408-0.33883.77310.5128-0.7153-3.10641.084-0.24190.63650.6314-1.7050.53680.83130.44450.13511.0968-0.0581.3208-18.0789-36.077741.5005
144.5167-0.07880.01236.08182.02312.9768-0.2416-1.4668-1.16983.31040.12221.32430.9838-0.0474-0.08371.21710.0610.02940.610.06260.8513-18.2913-31.857837.0902
155.3718-3.58530.34995.1824-3.74054.50481.40860.8495-0.9702-0.22550.43820.20211.00830.3660.02310.72880.0852-0.13230.9342-0.64521.0384-11.4349-37.746223.9963
161.73241.5069-0.78732.6348-4.02319.0656-0.63150.08620.1393-0.91180.29370.2110.7633-1.0820.21751.16210.3046-0.20240.164-0.13810.63545.915516.050635.4934
172.5561.45331.91324.6913-1.62074.96920.17330.4385-0.870.87820.34080.19811.0222-0.4553-0.90240.82860.15470.02470.6096-0.03890.786512.81357.687633.8367
181.15380.61531.53595.5943-0.21732.9416-0.27981.14360.8876-1.87310.1559-2.297-0.8625-0.2804-0.12011.28160.34790.59491.32310.04881.2819.860711.629520.6729
195.43930.3241-0.81655.18663.43445.21840.42240.59640.0588-0.22020.4464-0.4714-0.29320.6795-0.65630.95280.0395-0.00131.06110.01910.813615.662410.415429.6882
205.7388-1.73160.46133.56682.6154.74460.416-0.54840.0159-0.3784-0.12770.13570.1838-0.3037-0.35730.48410.05450.02710.5256-0.00590.615-3.32860.37877.606
216.2897-1.50710.54996.3085-0.40974.06460.00331.56520.6918-2.26290.27570.4491-0.1183-0.1503-0.27721.0992-0.0909-0.09460.82880.140.9819-3.37037.0815-0.8551
223.1504-3.0580.93954.5122-0.31175.68640.9918-0.12390.2403-0.9304-0.32280.13431.11441.1495-0.36471.19680.02560.15720.8848-0.15070.74025.0018-4.4739-1.7219
230.5543-1.2323-0.47785.42734.36975.0193-0.0273-0.1535-0.33441.81221.3994-1.15211.70171.8345-1.01751.2180.1143-0.08951.2248-0.20940.86668.6456-7.623515.7614
242.90220.8182-0.84444.9015-2.54797.04450.0999-0.43380.42510.80230.73160.9321.241-0.305-0.68711.25010.1548-0.0110.9584-0.01430.80232.17922.954131.3687
259.9852-5.18629.04453.1669-4.5848.24910.9259-5.0827-1.38270.03641.5392-0.20270.1889-0.9265-2.18111.50540.0595-0.10071.7025-0.06151.01234.4933-2.731347.6251
269.0068-0.4816-0.73839.50665.78813.56171.0915-0.62890.4583-0.5946-0.5426-0.34280.219-2.9669-0.54221.22950.1308-0.11611.0247-0.18230.70078.83653.077442.3592
279.68052.8875.55161.73992.1093.39961.34310.8695-0.15270.03460.28120.00383.3191.2702-1.68041.54430.0699-0.02910.96380.04310.95821.2947-3.704426.054
283.63491.0095-1.65154.61675.04479.26470.1281.0951-0.07840.16320.8892-1.70321.1914-0.3357-1.05390.87930.06440.02080.8597-0.22270.887210.0499-2.81549.4773
294.3368-0.03342.69251.6610.68994.15470.7659-0.612-2.4883-1.46241.11270.79820.34490.29-0.54311.55780.1057-0.01611.9784-0.13331.21038.0442-12.0579-4.9065
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 620 through 624 )
2X-RAY DIFFRACTION2chain 'A' and (resid 625 through 629 )
3X-RAY DIFFRACTION3chain 'A' and (resid 630 through 634 )
4X-RAY DIFFRACTION4chain 'A' and (resid 635 through 637 )
5X-RAY DIFFRACTION5chain 'B' and (resid 611 through 625 )
6X-RAY DIFFRACTION6chain 'B' and (resid 626 through 628 )
7X-RAY DIFFRACTION7chain 'C' and (resid 136 through 156 )
8X-RAY DIFFRACTION8chain 'C' and (resid 157 through 169 )
9X-RAY DIFFRACTION9chain 'C' and (resid 170 through 189 )
10X-RAY DIFFRACTION10chain 'C' and (resid 190 through 213 )
11X-RAY DIFFRACTION11chain 'D' and (resid 136 through 155 )
12X-RAY DIFFRACTION12chain 'D' and (resid 156 through 169 )
13X-RAY DIFFRACTION13chain 'D' and (resid 170 through 184 )
14X-RAY DIFFRACTION14chain 'D' and (resid 185 through 201 )
15X-RAY DIFFRACTION15chain 'D' and (resid 202 through 212 )
16X-RAY DIFFRACTION16chain 'E' and (resid 136 through 150 )
17X-RAY DIFFRACTION17chain 'E' and (resid 151 through 168 )
18X-RAY DIFFRACTION18chain 'E' and (resid 169 through 183 )
19X-RAY DIFFRACTION19chain 'E' and (resid 184 through 213 )
20X-RAY DIFFRACTION20chain 'F' and (resid 136 through 168 )
21X-RAY DIFFRACTION21chain 'F' and (resid 169 through 213 )
22X-RAY DIFFRACTION22chain 'N' and (resid 620 through 624 )
23X-RAY DIFFRACTION23chain 'N' and (resid 625 through 629 )
24X-RAY DIFFRACTION24chain 'N' and (resid 630 through 634 )
25X-RAY DIFFRACTION25chain 'N' and (resid 635 through 637 )
26X-RAY DIFFRACTION26chain 'P' and (resid 611 through 615 )
27X-RAY DIFFRACTION27chain 'P' and (resid 616 through 620 )
28X-RAY DIFFRACTION28chain 'P' and (resid 621 through 625 )
29X-RAY DIFFRACTION29chain 'P' and (resid 626 through 628 )

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