Structure of PDB 8tgi Chain B Binding Site BS01

Receptor Information
>8tgi Chain B (length=382) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQLVLVVVFVALLLDNMLFTVVVPIVPTFLYDMEFQGTGFLEEEITRVGV
LFASKAVMQLLVNPFVGPLTNRIGYHIPMFAGFVIMFLSTVMFAFSGTYT
LLFVARTLQGIGSSFSSVAGLGMLASVYTDDHERGRAMGTALGGLALGLL
VGAPFGSVMYEFVGKSAPFLILAFLALLDGALQLCILAKGTPLFMLLKDP
YILVAAGSICFANMGVAILEPTLPIWMMQTMCSPKWQLGLAFLPASVSYL
IGTNLFGVLANKMGRWLCSLIGMLVVGTSLLCVPLAHNIFGLIGPNAGLG
LAIGMVDSSMMPIMGHLVDLRHTSVYGSVYAIADVAFCMGFAIGPSTGGA
IVKAIGFPWLMVITGVINIVYAPLCYYLRSPP
Ligand information
Ligand IDYHR
InChIInChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
InChIKeyQEVHRUUCFGRFIF-MDEJGZGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
CACTVS 3.385CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)[nH]c3c2CCN4C3CC5C(C4)CC(C(C5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
CACTVS 3.385CO[CH]1[CH](C[CH]2CN3CCc4c([nH]c5cc(OC)ccc45)[CH]3C[CH]2[CH]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
ACDLabs 12.01COc1cc(cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc5[NH]c4C3CC2C(C1OC)C(=O)OC
FormulaC33 H40 N2 O9
Namereserpine;
methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
ChEMBLCHEMBL772
DrugBankDB00206
ZINCZINC000003938746
PDB chain8tgi Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tgi Structural insights into vesicular monoamine storage and pharmacological interactions
Resolution3.4 Å
Binding residue
(original residue number in PDB)		L233 L240 V316 E320 F342 A345 Y430
Binding residue
(residue number reindexed from 1)		L142 L149 V216 E220 F242 A245 Y330
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005335 serotonin:sodium:chloride symporter activity
GO:0008504 monoamine transmembrane transporter activity
GO:0015311 monoamine:proton antiporter activity
GO:0022857 transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0006836 neurotransmitter transport
GO:0006837 serotonin transport
GO:0015842 aminergic neurotransmitter loading into synaptic vesicle
GO:0015844 monoamine transport
GO:0042908 xenobiotic transport
GO:0051610 serotonin uptake
GO:0051649 establishment of localization in cell
GO:0055085 transmembrane transport
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0030672 synaptic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0043195 terminal bouton
GO:0045202 synapse
GO:0070083 clathrin-sculpted monoamine transport vesicle membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tgi, PDBe:8tgi, PDBj:8tgi
PDBsum8tgi
PubMed38499039
UniProtP54219|VMAT1_HUMAN Chromaffin granule amine transporter (Gene Name=SLC18A1)

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