<?xml version="1.0" encoding="UTF-8"?>
<emd xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="https://ftp.ebi.ac.uk/pub/databases/em_ebi/emdb_related/emdb-schemas/emdb_schemas/v3/v3_0_11_0/emdb.xsd" version="3.0.11.0" emdb_id="EMD-66019">
    <admin>
        <current_status>
            <date>2026-01-28</date>
            <code>REL</code>
            <processing_site>PDBc</processing_site>
        </current_status>
        <revision_history>
            <revision version="1.0" date="2025-11-05">
                <change_list>
                    <model>
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </model>
                    <metadata>
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </metadata>
                    <half_map part="1">
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </half_map>
                    <half_map part="2">
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </half_map>
                    <image>
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </image>
                    <primary_map>
                        <revision_type>INITIAL_RELEASE</revision_type>
                        <provider>REPOSITORY</provider>
                    </primary_map>
                </change_list>
            </revision>
            <revision version="1.1" date="2026-01-28">
                <change_list>
                    <metadata>
                        <revision_group>EXPERIMENTAL_SUMMARY</revision_group>
                        <categories>
                            <category>citation</category>
                            <category>em_admin</category>
                        </categories>
                        <items>
                            <item>_citation.journal_volume</item>
                            <item>_citation.page_first</item>
                            <item>_citation.year</item>
                            <item>_em_admin.last_update</item>
                        </items>
                    </metadata>
                </change_list>
            </revision>
            <revision version="1.2" date="2026-01-28">
                <change_list>
                    <model>
                        <revision_group>DATABASE_REFERENCES</revision_group>
                        <categories>
                            <category>citation</category>
                            <category>em_admin</category>
                        </categories>
                        <items>
                            <item>_citation.journal_volume</item>
                            <item>_citation.page_first</item>
                            <item>_citation.year</item>
                            <item>_em_admin.last_update</item>
                        </items>
                    </model>
                </change_list>
            </revision>
        </revision_history>
        <sites>
            <deposition>PDBj</deposition>
            <last_processing>PDBc</last_processing>
        </sites>
        <key_dates>
            <deposition>2025-08-31</deposition>
            <header_release>2025-11-05</header_release>
            <map_release>2025-11-05</map_release>
            <update>2026-01-28</update>
        </key_dates>
        <grant_support>
            <grant_reference>
                <funding_body>National Natural Science Foundation of China (NSFC)</funding_body>
                <code>32471252</code>
                <country>China</country>
            </grant_reference>
        </grant_support>
        <title>Alkylsulfone-bound human VAChT</title>
        <authors_list>
            <author>Zhang Z</author>
            <author>Zhang Y</author>
        </authors_list>
        <keywords>VAChT, SLC18A3, Acetylcholine, Alkylsulfone, TRANSPORT PROTEIN</keywords>
    </admin>
    <crossreferences>
        <citation_list>
            <primary_citation>
                <journal_citation published="true">
                    <author order="1">Zhang Y</author>
                    <author order="2">Zhang Z</author>
                    <title>Structural basis of VAChT inhibition by spiroindolines and alkylsulfones.</title>
                    <journal_abbreviation>Structure</journal_abbreviation>
                    <country>UK</country>
                    <volume>34</volume>
                    <first_page>123</first_page>
                    <year>2026</year>
                    <external_references type="PUBMED">41172986</external_references>
                    <external_references type="DOI">doi:10.1016/j.str.2025.10.005</external_references>
                    <external_references type="ISSN">0969-2126</external_references>
                    <external_references type="CSD">2005</external_references>
                    <external_references type="ASTM">STRUE6</external_references>
                </journal_citation>
            </primary_citation>
        </citation_list>
        <pdb_list>
            <pdb_reference>
                <pdb_id>9wji</pdb_id>
                <relationship>
                    <in_frame>FULLOVERLAP</in_frame>
                </relationship>
            </pdb_reference>
        </pdb_list>
        <other_db_list>
            <db_reference>
                <db_name>EMDB</db_name>
                <accession_id>EMD-66019</accession_id>
                <content_type>associated EM volume</content_type>
                <details>Alkylsulfone-bound human VAChT</details>
            </db_reference>
        </other_db_list>
    </crossreferences>
    <sample>
        <name>human VAChT in complex with alkylsulfone</name>
        <supramolecule_list>
            <complex_supramolecule supramolecule_id="1">
                <name>human VAChT in complex with alkylsulfone</name>
                <parent>0</parent>
                <macromolecule_list>
                    <macromolecule>
                        <macromolecule_id>1</macromolecule_id>
                    </macromolecule>
                </macromolecule_list>
                <natural_source database="NCBI">
                    <organism ncbi="9606">Homo sapiens</organism>
                </natural_source>
                <molecular_weight>
                    <theoretical units="MDa">0.1</theoretical>
                </molecular_weight>
            </complex_supramolecule>
        </supramolecule_list>
        <macromolecule_list>
            <protein_or_peptide macromolecule_id="1">
                <name>Maltose/maltodextrin-binding periplasmic protein,Vesicular acetylcholine transporter,DARPins</name>
                <natural_source database="NCBI">
                    <organism ncbi="32630">synthetic construct</organism>
                </natural_source>
                <molecular_weight>
                    <theoretical units="MDa">0.11270517999999999</theoretical>
                </molecular_weight>
                <number_of_copies>1</number_of_copies>
                <recombinant_expression database="NCBI">
                    <recombinant_organism ncbi="9606">Homo sapiens</recombinant_organism>
                </recombinant_expression>
                <enantiomer>LEVO</enantiomer>
                <sequence>
                    <string>MEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITP
DKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLI
AADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLIDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVN
YGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELVKDPRVAATM
ENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALAAAQAEEEKRKAEEEKRKLVLVIVCVALLLDNMLYMVIVP
IVPDYIAHMRGGGEGPTRTPEVWEPTLPLPTPANASAYTANTSASPTAAWPAGSALRPRYPTESEDVKIGVLFASKAILQ
LLVNPLSGPFIDRMSYDVPLLIGLGVMFASTVLFAFAEDYATLFAARSLQGLGSAFADTSGIAMIADKYPEEPERSRALG
VALAFISFGSLVAPPFGGILYEFAGKRVPFLVLAAVSLFDALLLLAVAKPFSAAARARANLPVGTPIHRLMLDPYIAVVA
GALTTCNIPLAFLEPTIATWMKHTMAASEWEMGMAWLPAFVPHVLGVYLTVRLAARYPHLQWLYGALGLAVIGASSCIVP
ACRSFAPLVVSLCGLCFGIALVDTALLPTLAFLVDVRHVSVYGSVYAIADISYSVAYALGPIVAGHIVHSLGFEQLSLGM
GLANLLYAPVLLLLRNVGLLTRSRSERDVLLDEPPQGLYDAVRLRERPVSGQDGEPRSPPGPFDECEDDGGGGSGGGGSD
LGRKLLEAARAGQLDEVRILLANGADVNAADNTGTTPLHLAAYSGHLEIVEVLLKHGADVDASDVFGYTPLHLAAYWGHL
EIVEVLLKNGADVNAMDSDGMTPLHLAAKWGYLEIVEVLLKHGADVNAQDKFGKTAFDISIDNGNEDLAEILQKLNLEGG
SLEVLFQ</string>
                    <external_references type="UNIPROTKB">P0AEX9</external_references>
                    <external_references type="UNIPROTKB">Q16572</external_references>
                </sequence>
            </protein_or_peptide>
            <ligand macromolecule_id="2">
                <name>2-(3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine</name>
                <molecular_weight>
                    <theoretical units="MDa">0.00037035000000000003</theoretical>
                </molecular_weight>
                <number_of_copies>1</number_of_copies>
                <formula>A1EWW</formula>
            </ligand>
        </macromolecule_list>
    </sample>
    <structure_determination_list>
        <structure_determination structure_determination_id="1">
            <method>singleParticle</method>
            <aggregation_state>particle</aggregation_state>
            <specimen_preparation_list>
                <single_particle_preparation preparation_id="1">
                    <concentration units="mg/mL">8</concentration>
                    <buffer>
                        <ph>7.25</ph>
                    </buffer>
                    <vitrification>
                        <cryogen_name>ETHANE</cryogen_name>
                    </vitrification>
                </single_particle_preparation>
            </specimen_preparation_list>
            <microscopy_list>
                <single_particle_microscopy microscopy_id="1">
                    <microscope>FEI POLARA 300</microscope>
                    <illumination_mode>FLOOD BEAM</illumination_mode>
                    <imaging_mode>BRIGHT FIELD</imaging_mode>
                    <electron_source>FIELD EMISSION GUN</electron_source>
                    <acceleration_voltage units="kV">300</acceleration_voltage>
                    <nominal_defocus_min units="µm">1.5</nominal_defocus_min>
                    <nominal_defocus_max units="µm">2.0</nominal_defocus_max>
                    <image_recording_list>
                        <image_recording image_recording_id="1">
                            <film_or_detector_model>GATAN K3 (6k x 4k)</film_or_detector_model>
                            <average_electron_dose_per_image units="e/Å^2">60.0</average_electron_dose_per_image>
                        </image_recording>
                    </image_recording_list>
                </single_particle_microscopy>
            </microscopy_list>
            <singleparticle_processing image_processing_id="1">
                <image_recording_id>1</image_recording_id>
                <ctf_correction>
                    <type>NONE</type>
                </ctf_correction>
                <startup_model type_of_model="NONE"/>
                <final_reconstruction>
                    <resolution units="Å" res_type="BY AUTHOR">3.4</resolution>
                    <resolution_method>FSC 0.143 CUT-OFF</resolution_method>
                    <software_list>
                        <software>
                            <name>cryoSPARC</name>
                        </software>
                    </software_list>
                    <number_images_used>210095</number_images_used>
                </final_reconstruction>
                <initial_angle_assignment>
                    <type>ANGULAR RECONSTITUTION</type>
                </initial_angle_assignment>
                <final_angle_assignment>
                    <type>ANGULAR RECONSTITUTION</type>
                </final_angle_assignment>
            </singleparticle_processing>
        </structure_determination>
    </structure_determination_list>
    <map format="CCP4" size_kbytes="131073">
        <file>emd_66019.map.gz</file>
        <symmetry>
            <space_group>1</space_group>
        </symmetry>
        <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
        <dimensions>
            <col>320</col>
            <row>320</row>
            <sec>320</sec>
        </dimensions>
        <origin>
            <col>0</col>
            <row>0</row>
            <sec>0</sec>
        </origin>
        <spacing>
            <x>320</x>
            <y>320</y>
            <z>320</z>
        </spacing>
        <cell>
            <a units="Å">265.6</a>
            <b units="Å">265.6</b>
            <c units="Å">265.6</c>
            <alpha units="deg">90.0</alpha>
            <beta units="deg">90.0</beta>
            <gamma units="deg">90.0</gamma>
        </cell>
        <axis_order>
            <fast>X</fast>
            <medium>Y</medium>
            <slow>Z</slow>
        </axis_order>
        <statistics>
            <minimum>-3.2390983</minimum>
            <maximum>4.1193056</maximum>
            <average>0.00042033664</average>
            <std>0.03683148</std>
        </statistics>
        <pixel_spacing>
            <x units="Å">0.83000004</x>
            <y units="Å">0.83000004</y>
            <z units="Å">0.83000004</z>
        </pixel_spacing>
        <contour_list>
            <contour primary="true">
                <level>0.15</level>
                <source>AUTHOR</source>
            </contour>
        </contour_list>
        <label>::::EMDATABANK.org::::EMD-66019::::</label>
    </map>
    <interpretation>
        <half_map_list>
            <half_map format="CCP4" size_kbytes="131073">
                <file>emd_66019_half_map_2.map.gz</file>
                <symmetry>
                    <space_group>1</space_group>
                </symmetry>
                <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
                <dimensions>
                    <col>320</col>
                    <row>320</row>
                    <sec>320</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>320</x>
                    <y>320</y>
                    <z>320</z>
                </spacing>
                <cell>
                    <a units="Å">265.6</a>
                    <b units="Å">265.6</b>
                    <c units="Å">265.6</c>
                    <alpha units="deg">90.0</alpha>
                    <beta units="deg">90.0</beta>
                    <gamma units="deg">90.0</gamma>
                </cell>
                <axis_order>
                    <fast>X</fast>
                    <medium>Y</medium>
                    <slow>Z</slow>
                </axis_order>
                <statistics>
                    <minimum>-0.6106655</minimum>
                    <maximum>1.0893706</maximum>
                    <average>0.000625681</average>
                    <std>0.038927574</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.83000004</x>
                    <y units="Å">0.83000004</y>
                    <z units="Å">0.83000004</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-66019::::</label>
            </half_map>
            <half_map format="CCP4" size_kbytes="131073">
                <file>emd_66019_half_map_1.map.gz</file>
                <symmetry>
                    <space_group>1</space_group>
                </symmetry>
                <data_type>IMAGE STORED AS FLOATING POINT NUMBER (4 BYTES)</data_type>
                <dimensions>
                    <col>320</col>
                    <row>320</row>
                    <sec>320</sec>
                </dimensions>
                <origin>
                    <col>0</col>
                    <row>0</row>
                    <sec>0</sec>
                </origin>
                <spacing>
                    <x>320</x>
                    <y>320</y>
                    <z>320</z>
                </spacing>
                <cell>
                    <a units="Å">265.6</a>
                    <b units="Å">265.6</b>
                    <c units="Å">265.6</c>
                    <alpha units="deg">90.0</alpha>
                    <beta units="deg">90.0</beta>
                    <gamma units="deg">90.0</gamma>
                </cell>
                <axis_order>
                    <fast>X</fast>
                    <medium>Y</medium>
                    <slow>Z</slow>
                </axis_order>
                <statistics>
                    <minimum>-0.6118922</minimum>
                    <maximum>0.97263175</maximum>
                    <average>0.0006266598</average>
                    <std>0.038982127</std>
                </statistics>
                <pixel_spacing>
                    <x units="Å">0.83000004</x>
                    <y units="Å">0.83000004</y>
                    <z units="Å">0.83000004</z>
                </pixel_spacing>
                <contour_list>
                    <contour primary="true">
                        <source>AUTHOR</source>
                    </contour>
                </contour_list>
                <label>::::EMDATABANK.org::::EMD-66019::::</label>
            </half_map>
        </half_map_list>
    </interpretation>
</emd>
