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- PDB-8w4e: Crystal structure of the sigma-1 receptor from Xenopus laevis in ... -

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Basic information

Entry
Database: PDB / ID: 8w4e
TitleCrystal structure of the sigma-1 receptor from Xenopus laevis in the absence of known ligands (C2 form)
ComponentsSigma non-opioid intracellular receptor 1
KeywordsMEMBRANE PROTEIN / sigma receptor / S1R / endogenous ligand / neurosteroid / P4
Function / homology
Function and homology information


nuclear outer membrane / nuclear inner membrane / lipid transport / cytoplasmic vesicle / endoplasmic reticulum membrane / endoplasmic reticulum / membrane
Similarity search - Function
ERG2/sigma1 receptor-like / ERG2 and Sigma1 receptor like protein
Similarity search - Domain/homology
Sigma non-opioid intracellular receptor 1
Similarity search - Component
Biological speciesXenopus laevis (African clawed frog)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.805 Å
AuthorsXiao, Y. / Fu, C. / Sun, Z. / Zhou, X.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)31770783 China
CitationJournal: Nat Commun / Year: 2024
Title: Insight into binding of endogenous neurosteroid ligands to the sigma-1 receptor.
Authors: Fu, C. / Xiao, Y. / Zhou, X. / Sun, Z.
History
DepositionAug 23, 2023Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 17, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Sigma non-opioid intracellular receptor 1
B: Sigma non-opioid intracellular receptor 1
C: Sigma non-opioid intracellular receptor 1
D: Sigma non-opioid intracellular receptor 1
E: Sigma non-opioid intracellular receptor 1
F: Sigma non-opioid intracellular receptor 1


Theoretical massNumber of molelcules
Total (without water)154,3226
Polymers154,3226
Non-polymers00
Water543
1
A: Sigma non-opioid intracellular receptor 1
B: Sigma non-opioid intracellular receptor 1
C: Sigma non-opioid intracellular receptor 1


Theoretical massNumber of molelcules
Total (without water)77,1613
Polymers77,1613
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9480 Å2
ΔGint-81 kcal/mol
Surface area27870 Å2
MethodPISA
2
D: Sigma non-opioid intracellular receptor 1
E: Sigma non-opioid intracellular receptor 1
F: Sigma non-opioid intracellular receptor 1


Theoretical massNumber of molelcules
Total (without water)77,1613
Polymers77,1613
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9610 Å2
ΔGint-79 kcal/mol
Surface area27840 Å2
MethodPISA
Unit cell
Length a, b, c (Å)89.697, 145.688, 145.886
Angle α, β, γ (deg.)90.00, 107.43, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein
Sigma non-opioid intracellular receptor 1


Mass: 25720.322 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Xenopus laevis (African clawed frog) / Gene: sigmar1 / Production host: Komagataella pastoris (fungus) / References: UniProt: Q6DCU6
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 3 / 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: 2.95 Å3/Da / Density % sol: 58.26 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 0.32M LiCl, 0.1M Na+-citrate pH 5.5, 12% PEG 4000, 10% glycerol, 15mM Na+-cholate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97853 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 24, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97853 Å / Relative weight: 1
ReflectionResolution: 2.5→45.141 Å / Num. obs: 44588 / % possible obs: 72.2 % / Redundancy: 6.7 % / Rmerge(I) obs: 0.074 / Rpim(I) all: 0.031 / Rrim(I) all: 0.081 / Net I/σ(I): 13.5 / Num. measured all: 297941
Reflection shellResolution: 2.5→2.678 Å / % possible obs: 19.4 % / Redundancy: 6.8 % / Rmerge(I) obs: 1.124 / Num. measured all: 15150 / Num. unique obs: 2230 / Rpim(I) all: 0.462 / Rrim(I) all: 1.217 / Net I/σ(I) obs: 1.3

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
Aimless0.7.4data scaling
XDSBUILT 20220820data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.805→45.141 Å / SU ML: 0.5 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 33.5 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2681 2226 5.1 %
Rwork0.243 --
obs0.2443 43683 99.82 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.805→45.141 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10535 0 0 3 10538
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00110799
X-RAY DIFFRACTIONf_angle_d0.42814672
X-RAY DIFFRACTIONf_dihedral_angle_d11.6986140
X-RAY DIFFRACTIONf_chiral_restr0.0361669
X-RAY DIFFRACTIONf_plane_restr0.0031796
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8054-2.86640.46031480.38322575X-RAY DIFFRACTION100
2.8664-2.93310.3811470.36462557X-RAY DIFFRACTION100
2.9331-3.00640.37461470.36582595X-RAY DIFFRACTION100
3.0064-3.08770.34611330.35232575X-RAY DIFFRACTION100
3.0877-3.17850.32861090.30162628X-RAY DIFFRACTION100
3.1785-3.28110.30671540.30262564X-RAY DIFFRACTION100
3.2811-3.39830.32781260.29012600X-RAY DIFFRACTION100
3.3983-3.53430.32381220.28012575X-RAY DIFFRACTION100
3.5343-3.69510.26871410.26482586X-RAY DIFFRACTION100
3.6951-3.88980.26081390.2582610X-RAY DIFFRACTION100
3.8898-4.13340.25951290.23822592X-RAY DIFFRACTION100
4.1334-4.45230.27481510.22612579X-RAY DIFFRACTION100
4.4523-4.89980.24281500.20072580X-RAY DIFFRACTION100
4.8998-5.60770.27381340.22862623X-RAY DIFFRACTION100
5.6077-7.06070.25471430.25512591X-RAY DIFFRACTION100
7.0607-45.1410.21541530.18712627X-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)
15.1287-1.76141.87185.01840.90647.6235-0.3932-0.0292-0.00380.2274-0.40330.9936-0.0661-0.17890.89560.62310.05510.13810.84810.00110.97421.4224-27.67342.216
21.74850.5688-1.26530.5133-0.352.59210.43250.7011-0.1208-0.6302-0.19420.00510.4235-0.4737-0.23411.27170.5275-0.17221.3192-0.07970.640218.9817-40.118312.0272
30.19350.8212-0.46055.0590.38633.95660.86133.0709-0.5466-0.1001-1.11041.04760.1958-0.61230.2740.82090.3079-0.06251.2714-0.04470.698418.0921-38.079529.1782
40.26610.7442-0.20872.2688-0.22473.2080.35360.2939-0.5257-0.9614-0.12830.49211.1430.4474-0.20040.81860.3114-0.11470.9793-0.1780.800318.7947-48.777628.4518
50.39720.3246-0.1563.09630.16512.76420.44870.0159-0.6897-0.3472-0.61590.6341.57710.62350.06881.12420.21250.0080.8248-0.14210.58117.5557-44.111927.9616
60.84070.1562-1.20483.9533-0.05731.8190.43151.07980.1882-1.1588-0.60590.37230.3532-0.23860.42831.22550.529-0.1971.31710.06770.838716.7138-29.42216.4293
73.07640.3832-2.78285.6872-1.64955.9363-0.05120.3590.15280.22510.0436-0.7652-1.3713-0.35070.1440.9569-0.0794-0.23270.82850.12520.973229.5516-8.753447.7931
81.4251.3459-0.13612.7924-0.95191.3261-0.304-0.71440.0339-0.00060.03920.3879-0.02340.34620.13590.91830.04410.01661.05360.00060.845316.1019-28.974766.7901
93.69680.9056-0.46952.9202-1.13053.7120.0766-0.1676-0.4716-0.04-0.11030.37020.7379-0.19050.07590.8620.1040.14270.6868-0.00340.770714.0998-45.553355.225
102.8572-0.7254-0.86213.0952-1.30391.0632-0.2209-0.04580.16740.660.1041-0.44410.0073-0.0220.11380.84020.1263-0.08670.8425-0.00320.680726.0918-36.52751.6638
110.03220.1481-0.18492.1891-0.2040.3341-0.0173-0.01150.26810.7898-0.0797-1.430.22290.8030.03750.96290.1258-0.11850.93460.11650.841430.9433-38.564855.3686
121.59210.28860.39993.2776-1.02061.27980.10430.4701-0.21870.2284-0.2953-0.3215-0.1179-0.20970.15870.68320.1891-0.00290.84210.03350.768519.5346-34.071847.3257
134.4012-1.6728-2.17495.153-1.46525.5115-0.4505-0.3014-1.27341.1247-0.11370.2261-0.2287-0.58920.57080.82280.15470.01470.92040.08090.95723.166-33.971154.0527
144.86752.36270.48053.15260.24262.612-0.21920.58820.5357-1.1831-0.0174-0.0995-0.5954-0.24470.25861.39360.4190.21081.11550.04020.904919.5353-16.129516.3015
151.4209-2.13680.21713.26180.20652.2744-0.2180.58940.5788-0.1827-0.0076-1.053-0.45290.71020.13060.7901-0.15310.2611.18910.06691.571653.185-19.935231.7052
163.72131.4136-1.49182.63990.89332.24930.6312-0.04140.4494-0.1588-0.1443-0.3619-0.3382-0.0776-0.41220.80680.15930.00290.72140.10311.215344.7974-21.61839.7461
172.4760.85760.3811.76220.84492.27290.47860.7918-0.2156-0.6802-0.1689-0.8765-0.52130.582-0.37160.9430.34750.15271.05210.25311.161442.3352-34.497326.4975
180.57030.5510.35240.9001-0.60622.1189-0.20151.34610.0916-0.4891-0.4118-0.5335-0.18070.98410.74491.00530.42870.10661.30960.13171.202643.8054-26.861825.116
190.8916-0.62191.26591.5420.26370.85930.18880.18860.4052-0.0988-0.251-0.6364-0.08390.29130.12050.85680.13230.14970.87250.11091.190138.5014-17.10539.5446
202.7036-1.49580.79616.59361.08376.1553-0.3649-0.250.05190.33720.04141.4540.428-0.25830.42020.65950.0108-0.02690.73250.02930.9835-3.337-17.928541.3598
211.7931-0.82521.13953.3762-0.20495.8819-0.2422-0.46620.13210.6506-0.0602-0.4491-0.5657-0.390.26221.10770.266-0.16980.8858-0.05390.74685.622611.557662.0179
222.2733-0.02681.89072.65121.48462.88480.1064-0.0082-0.6301-0.0559-0.72291.19970.4641-0.52870.61271.02280.24010.10640.7559-0.06140.9033-6.00177.56248.9665
230.29870.88030.10222.62870.98361.33820.55180.43040.2330.0041-0.70120.9763-0.0872-0.13230.26810.93630.24990.08930.9877-0.07310.8752-9.21318.543353.661
242.44260.3445-0.30041.77130.96241.091-0.5387-0.08830.07320.6075-0.21120.536-0.4492-0.2830.64450.92510.3050.03350.79090.01010.75194.81135.784549.6681
252.0043-1.6794-1.16044.2651-1.06593.0222-0.99720.0502-0.32931.1661-0.8407-0.6706-1.5202-0.56021.69421.00290.2489-0.10250.78780.00190.846817.46523.277661.8382
264.89591.33190.70794.584-0.00651.71610.31250.2432-0.2546-1.009-0.2526-0.21780.21320.3949-0.01281.30460.45990.25711.16420.11590.80317.5605-4.166117.4117
272.8616-0.05581.60055.3274-0.9593.6516-0.53230.7351-0.3901-1.52810.80532.0145-0.0415-0.0595-0.40611.11850.091-0.3060.9127-0.04371.8009-19.3801-2.714118.9573
283.01320.6063-0.01443.0058-0.023.26430.350.365-0.26-0.4603-0.21141.07010.3842-0.4502-0.13910.90820.2075-0.28060.9243-0.14341.3984-14.9732-3.283530.2549
292.4331.2171-0.12651.9403-0.60811.2210.21420.39830.2081-1.3202-0.04461.22780.64010.294-0.12450.97730.3215-0.28141.0411-0.04941.0318-9.220710.369721.4273
303.40631.57062.3561.9569-0.79784.6971-0.33460.7520.4760.414-0.17941.9285-0.79620.87860.28670.66420.3256-0.04220.9340.14761.0905-5.18477.402724.3325
310.87460.5104-1.35621.59540.15551.7269-0.00670.5188-0.4832-0.1152-0.16510.76370.3151-0.3850.04231.0340.1412-0.20340.9804-0.17261.2902-8.7813-10.139731.2414
325.93310.2886-1.39746.5647-2.11147.2053-0.0012-0.10750.23530.9245-0.0821-0.7752-1.1746-0.1835-0.02720.77570.0889-0.16510.6791-0.05860.689323.2881-0.368451.0823
332.87470.5388-0.26584.60090.23622.32340.38390.68120.4478-0.4476-0.0838-0.5572-0.47570.2202-0.24271.12860.39010.31741.08920.26811.01218.716820.28819.9202
342.96670.5609-0.21342.1164-0.11612.1576-0.11030.7518-0.38290.5359-0.2449-0.7662-0.67930.48760.3220.88830.2550.08160.97580.26360.919114.456314.880634.9966
351.40390.6035-1.16011.9204-0.72893.82340.184-0.01520.34190.5387-0.2018-0.4275-0.9094-0.03420.08270.78620.17450.01550.83630.14060.891410.909824.150138.0753
360.2742-0.12880.30030.2384-0.01120.6435-0.29940.11120.03261.20090.64740.1733-0.74950.0524-0.45691.20880.2126-0.02910.86660.21951.143517.232924.347935.2257
372.20570.536-0.37753.8858-0.58871.87980.64610.373-0.1038-0.0786-0.6295-0.4434-0.663-0.29870.02720.94880.21510.04330.90030.04450.893113.770211.840229.6465
383.58020.6896-0.63761.1196-1.04593.09320.07620.7323-0.414-1.1603-0.6702-1.1955-0.3877-0.03540.54031.37770.41130.45271.05610.24771.214323.81667.543815.1867
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid -3 through 26 )
2X-RAY DIFFRACTION2chain 'A' and (resid 27 through 106 )
3X-RAY DIFFRACTION3chain 'A' and (resid 107 through 118 )
4X-RAY DIFFRACTION4chain 'A' and (resid 119 through 147 )
5X-RAY DIFFRACTION5chain 'A' and (resid 148 through 164 )
6X-RAY DIFFRACTION6chain 'A' and (resid 165 through 219 )
7X-RAY DIFFRACTION7chain 'B' and (resid -3 through 25 )
8X-RAY DIFFRACTION8chain 'B' and (resid 26 through 35 )
9X-RAY DIFFRACTION9chain 'B' and (resid 36 through 95 )
10X-RAY DIFFRACTION10chain 'B' and (resid 96 through 140 )
11X-RAY DIFFRACTION11chain 'B' and (resid 141 through 157 )
12X-RAY DIFFRACTION12chain 'B' and (resid 158 through 192 )
13X-RAY DIFFRACTION13chain 'B' and (resid 193 through 219 )
14X-RAY DIFFRACTION14chain 'C' and (resid -3 through 26 )
15X-RAY DIFFRACTION15chain 'C' and (resid 27 through 50 )
16X-RAY DIFFRACTION16chain 'C' and (resid 51 through 121 )
17X-RAY DIFFRACTION17chain 'C' and (resid 122 through 144 )
18X-RAY DIFFRACTION18chain 'C' and (resid 145 through 157 )
19X-RAY DIFFRACTION19chain 'C' and (resid 158 through 219 )
20X-RAY DIFFRACTION20chain 'D' and (resid -3 through 26 )
21X-RAY DIFFRACTION21chain 'D' and (resid 27 through 106 )
22X-RAY DIFFRACTION22chain 'D' and (resid 107 through 140 )
23X-RAY DIFFRACTION23chain 'D' and (resid 141 through 157 )
24X-RAY DIFFRACTION24chain 'D' and (resid 158 through 192 )
25X-RAY DIFFRACTION25chain 'D' and (resid 193 through 219 )
26X-RAY DIFFRACTION26chain 'E' and (resid -3 through 26 )
27X-RAY DIFFRACTION27chain 'E' and (resid 27 through 50 )
28X-RAY DIFFRACTION28chain 'E' and (resid 51 through 119 )
29X-RAY DIFFRACTION29chain 'E' and (resid 120 through 151 )
30X-RAY DIFFRACTION30chain 'E' and (resid 152 through 164 )
31X-RAY DIFFRACTION31chain 'E' and (resid 165 through 219 )
32X-RAY DIFFRACTION32chain 'F' and (resid -4 through 26 )
33X-RAY DIFFRACTION33chain 'F' and (resid 27 through 106 )
34X-RAY DIFFRACTION34chain 'F' and (resid 107 through 121 )
35X-RAY DIFFRACTION35chain 'F' and (resid 122 through 143 )
36X-RAY DIFFRACTION36chain 'F' and (resid 144 through 156 )
37X-RAY DIFFRACTION37chain 'F' and (resid 157 through 192 )
38X-RAY DIFFRACTION38chain 'F' and (resid 193 through 219 )

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