Structure of PDB 8jt9 Chain A Binding Site BS01

Receptor Information
>8jt9 Chain A (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKLILFIVFLALLLDNMLLTVVVPIIPSYLYSIKHENVQVGLLFASKAT
VQLITNPFIGLLTNRIGYPIPIFAGFCIMFVSTIMFAFSSSYAFLLIARS
LQGIGSSCSSVAGMGMLASVYTDDEERGNVMGIALGGLAMGVLVGPPFGS
VLYEFVGKTAPFLVLAALVLLDGAIQLFVLQPSRVQPESQKGTPLTTLLK
DPYILIAAGSICFANMGIAMLEPALPIWMMETMCSRKWQLGVAFLPASIS
YLIGTNIFGILAHKMGRWLCALLGMIIVGVSILCIPFAKNIYGLIAPNFG
VGFAIGMVDSSMMPIMGYLVDLRHVSVYGSVYAIADVAFCMGYAIGPSAG
GAIAKAIGFPWLMTIIGIIDILFAPLCFFLRSPP
Ligand information
Ligand IDUYX
InChIInChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChIKeyFPCCSQOGAWCVBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F
CACTVS 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O
FormulaC22 H22 F N3 O3
Name3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione
ChEMBLCHEMBL51
DrugBankDB12465
ZINCZINC000000537877
PDB chain8jt9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jt9 Transport and inhibition mechanisms of human VMAT2.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		F135 V232 I308 E312 A337 Y341 I395 Y433
Binding residue
(residue number reindexed from 1)		F45 V142 I218 E222 A247 Y251 I305 Y343
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jt9, PDBe:8jt9, PDBj:8jt9
PDBsum8jt9
PubMed38081299
UniProtQ05940|VMAT2_HUMAN Synaptic vesicular amine transporter (Gene Name=SLC18A2)

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