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- PDB-7wc5: Crystal structure of serotonin 2A receptor in complex with psilocin -

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Basic information

Entry
Database: PDB / ID: 7wc5
TitleCrystal structure of serotonin 2A receptor in complex with psilocin
Components5-hydroxytryptamine receptor 2A
KeywordsMEMBRANE PROTEIN / serotonin 2A receptor / psilocin / psilocybin / 5-HT
Function / homology
Function and homology information


protein localization to cytoskeleton / 1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine binding / Gq/11-coupled serotonin receptor activity / phospholipase C-activating serotonin receptor signaling pathway / positive regulation of phosphatidylinositol biosynthetic process / G protein-coupled serotonin receptor signaling pathway / G protein-coupled serotonin receptor complex / artery smooth muscle contraction / serotonin receptor signaling pathway / Serotonin receptors ...protein localization to cytoskeleton / 1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine binding / Gq/11-coupled serotonin receptor activity / phospholipase C-activating serotonin receptor signaling pathway / positive regulation of phosphatidylinositol biosynthetic process / G protein-coupled serotonin receptor signaling pathway / G protein-coupled serotonin receptor complex / artery smooth muscle contraction / serotonin receptor signaling pathway / Serotonin receptors / cell body fiber / urinary bladder smooth muscle contraction / serotonin binding / negative regulation of synaptic transmission, glutamatergic / G protein-coupled serotonin receptor activity / neurotransmitter receptor activity / temperature homeostasis / regulation of dopamine secretion / protein tyrosine kinase activator activity / behavioral response to cocaine / detection of temperature stimulus involved in sensory perception of pain / negative regulation of potassium ion transport / G protein-coupled receptor signaling pathway, coupled to cyclic nucleotide second messenger / : / positive regulation of fat cell differentiation / detection of mechanical stimulus involved in sensory perception of pain / release of sequestered calcium ion into cytosol / positive regulation of vasoconstriction / presynaptic modulation of chemical synaptic transmission / positive regulation of glycolytic process / phosphatidylinositol 3-kinase/protein kinase B signal transduction / dendritic shaft / caveola / glycolytic process / memory / intracellular calcium ion homeostasis / positive regulation of peptidyl-tyrosine phosphorylation / positive regulation of neuron apoptotic process / virus receptor activity / presynaptic membrane / phospholipase C-activating G protein-coupled receptor signaling pathway / positive regulation of cytosolic calcium ion concentration / cytoplasmic vesicle / G alpha (q) signalling events / chemical synaptic transmission / postsynaptic membrane / positive regulation of ERK1 and ERK2 cascade / response to xenobiotic stimulus / axon / neuronal cell body / glutamatergic synapse / dendrite / positive regulation of cell population proliferation / protein-containing complex binding / identical protein binding / plasma membrane
Similarity search - Function
5-Hydroxytryptamine 2A receptor / 5-hydroxytryptamine receptor family / Serpentine type 7TM GPCR chemoreceptor Srsx / G-protein coupled receptors family 1 signature. / G protein-coupled receptor, rhodopsin-like / GPCR, rhodopsin-like, 7TM / G-protein coupled receptors family 1 profile. / 7 transmembrane receptor (rhodopsin family)
Similarity search - Domain/homology
3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol / CHOLESTEROL / (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate / 5-hydroxytryptamine receptor 2A
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsCao, D. / Yu, J. / Wang, H. / Luo, Z. / Liu, X. / He, L. / Qi, J. / Fan, L. / Tang, L. / Chen, Z. ...Cao, D. / Yu, J. / Wang, H. / Luo, Z. / Liu, X. / He, L. / Qi, J. / Fan, L. / Tang, L. / Chen, Z. / Li, J. / Cheng, J. / Wang, S.
Funding support China, 3items
OrganizationGrant numberCountry
Ministry of Science and Technology (MoST, China)2020YFA0509600 China
National Natural Science Foundation of China (NSFC)32071197 China
Chinese Academy of SciencesXDB19020111 China
CitationJournal: Science / Year: 2022
Title: Structure-based discovery of nonhallucinogenic psychedelic analogs.
Authors: Cao, D. / Yu, J. / Wang, H. / Luo, Z. / Liu, X. / He, L. / Qi, J. / Fan, L. / Tang, L. / Chen, Z. / Li, J. / Cheng, J. / Wang, S.
History
DepositionDec 18, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jan 26, 2022Provider: repository / Type: Initial release
Revision 1.1Feb 16, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: 5-hydroxytryptamine receptor 2A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1288
Polymers42,0561
Non-polymers2,0727
Water0
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area470 Å2
ΔGint0 kcal/mol
Surface area18100 Å2
MethodPISA
Unit cell
Length a, b, c (Å)50.070, 54.330, 178.330
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21221
Components on special symmetry positions
IDModelComponents
11A-1201-

MG

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Components

#1: Protein 5-hydroxytryptamine receptor 2A / 5-HT-2 / 5-HT-2A / Serotonin receptor 2A


Mass: 42056.258 Da / Num. of mol.: 1 / Mutation: S162K,M164W,M1007W,R1098I,H1102I,R1106G,S372N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HTR2A, HTR2, HTR2A / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P28223
#2: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#3: Chemical ChemComp-CLR / CHOLESTEROL / Cholesterol


Mass: 386.654 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C27H46O
#4: Chemical ChemComp-OLC / (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate / 1-Oleoyl-R-glycerol


Mass: 356.540 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C21H40O4
#5: Chemical ChemComp-91Q / 3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-ol / Psilocin


Mass: 204.268 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C12H16N2O / Feature type: SUBJECT OF INVESTIGATION / Comment: alkaloid*YM
Has ligand of interestY

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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: 2.88 Å3/Da / Density % sol: 57.35 %
Crystal growTemperature: 293.15 K / Method: lipidic cubic phase
Details: 100 mM Tris-HCl, 175 mM sodium acetate trihydrate, 30% (v/v) PEG400, 4% (v/v) Polypropylene glycol P 400
PH range: 6.0-6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL45XU / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 21, 2020
RadiationMonochromator: M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→48.21 Å / Num. obs: 8348 / % possible obs: 97.3 % / Redundancy: 9.2 % / CC1/2: 0.992 / Net I/σ(I): 4.9
Reflection shellResolution: 3.2→3.31 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 1 / Num. unique obs: 1280 / CC1/2: 0.275 / % possible all: 85.7

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
PDB_EXTRACT3.22data extraction
XSCALEdata scaling
PHASERphasing
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6A93

6a93


Resolution: 3.2→48.21 Å / Cor.coef. Fo:Fc: 0.895 / Cor.coef. Fo:Fc free: 0.916 / SU B: 33.648 / SU ML: 0.527 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.511 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2572 410 4.9 %RANDOM
Rwork0.2327 ---
obs0.234 7907 97.23 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 191.99 Å2 / Biso mean: 73.042 Å2 / Biso min: 29.47 Å2
Baniso -1Baniso -2Baniso -3
1-1.75 Å20 Å20 Å2
2--3.5 Å2-0 Å2
3----5.25 Å2
Refinement stepCycle: final / Resolution: 3.2→48.21 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2773 0 121 0 2894
Biso mean--108.43 --
Num. residues----363
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.0132954
X-RAY DIFFRACTIONr_bond_other_d0.0010.0172943
X-RAY DIFFRACTIONr_angle_refined_deg1.8051.6164018
X-RAY DIFFRACTIONr_angle_other_deg1.5181.5646738
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.1715360
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.98423.784111
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.92115471
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.394156
X-RAY DIFFRACTIONr_chiral_restr0.0870.2420
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.023193
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02635
X-RAY DIFFRACTIONr_mcbond_it8.917.4371449
X-RAY DIFFRACTIONr_mcbond_other8.817.4371448
X-RAY DIFFRACTIONr_mcangle_it13.12511.141806
LS refinement shellResolution: 3.2→3.283 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.451 18 -
Rwork0.362 407 -
all-425 -
obs--70.36 %

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