Structure of PDB 8zmr Chain A Binding Site BS01

Receptor Information
>8zmr Chain A (length=384) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEEEKRKAEEEKRKLVLVIVCVALLLDNMLYMVIVPIVPDYIVKIGVLFA
SKAILQLLVNPLSGPFIDRMSYDVPLLIGLGVMFASTVLFAFAEDYATLF
AARSLQGLGSAFADTSGIAMIADKYPEEPERSRALGVALAFISFGSLVAP
PFGGILYEFAGKRVPFLVLAAVSLFDALLLLAVAKPPVGTPIHRLMLDPY
IAVVAGALTTCNIPLAFLEPTIATWMKHTMAASEWEMGMAWLPAFVPHVL
GVYLTVRLAARYPHLQWLYGALGLAVIGASSCIVPACRSFAPLVVSLCGL
CFGIALVDTALLPTLAFLVDVRHVSVYGSVYAIADISYSVAYALGPIVAG
HIVHSLGFEQLSLGMGLANLLYAPVLLLLRNVGL
Ligand information
Ligand IDA1LWL
InChIInChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m0/s1
InChIKeyYSSBJODGIYRAMI-IRXDYDNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CCCC[CH]1N2CCC(CC2)c3ccccc3
CACTVS 3.385O[C@H]1CCCC[C@@H]1N2CCC(CC2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCN(CC2)C3CCCCC3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCN(CC2)[C@H]3CCCC[C@@H]3O
FormulaC17 H25 N O
Namevesamicol;
(1~{S},2~{S})-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;
2-(4-Phenylpiperidino)cyclohexanol
ChEMBL
DrugBank
ZINC
PDB chain8zmr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8zmr Structural insights into VAChT neurotransmitter recognition and inhibition.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L218 I221 S222 L226 N302 L305 H338 I394 D398 L402 Y428
Binding residue
(residue number reindexed from 1)		L139 I142 S143 L147 N212 L215 H248 I304 D308 L312 Y338
Annotation score1
Gene Ontology
Molecular Function
GO:0005277 acetylcholine transmembrane transporter activity
GO:0005278 acetylcholine:proton antiporter activity
GO:0005515 protein binding
GO:0015311 monoamine:proton antiporter activity
GO:1901982 maltose binding
Biological Process
GO:0006836 neurotransmitter transport
GO:0006974 DNA damage response
GO:0007268 chemical synaptic transmission
GO:0008643 carbohydrate transport
GO:0014057 positive regulation of acetylcholine secretion, neurotransmission
GO:0015768 maltose transport
GO:0034219 carbohydrate transmembrane transport
GO:0034289 detection of maltose stimulus
GO:0042956 maltodextrin transmembrane transport
GO:0051610 serotonin uptake
GO:0051630 acetylcholine uptake
GO:0060326 cell chemotaxis
GO:1900273 positive regulation of long-term synaptic potentiation
GO:1902600 proton transmembrane transport
GO:1904398 positive regulation of neuromuscular junction development
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030121 AP-1 adaptor complex
GO:0030122 AP-2 adaptor complex
GO:0030288 outer membrane-bounded periplasmic space
GO:0030669 clathrin-coated endocytic vesicle membrane
GO:0030672 synaptic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex
GO:0043195 terminal bouton
GO:0045202 synapse
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing
GO:0060201 clathrin-sculpted acetylcholine transport vesicle membrane
GO:1990060 maltose transport complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8zmr, PDBe:8zmr, PDBj:8zmr
PDBsum8zmr
PubMed38862671
UniProtP0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
Q16572

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