Structure of PDB 8tgm Chain B Binding Site BS01

Receptor Information
>8tgm Chain B (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASRQLVLVVVFVALLLDNMLFTVVVPIVPTFLYDMEFQGTGFLEEEITRV
GVLFASKAVMQLLVNPFVGPLTNRIGYHIPMFAGFVIMFLSTVMFAFSGT
YTLLFVARTLQGIGSSFSSVAGLGMLASVYTDDHERGRAMGTALGGLALG
LLVGAPFGSVMYEFVGKSAPFLILAFLALLDGALQLCILKGTPLFMLLKD
PYILVAAGSICFANMGVAILEPTLPIWMMQTMCSPKWQLGLAFLPASVSY
LIGTNLFGVLANKMGRWLCSLIGMLVVGTSLLCVPLAHNIFGLIGPNAGL
GLAIGMVDSSMMPIMGHLVDLRHTSVYGSVYAIADVAFCMGFAIGPSTGG
AIVKAIGFPWLMVITGVINIVYAPLCYYLRSPPA
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 chain8tgm 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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PDB8tgm Structural insights into vesicular monoamine storage and pharmacological interactions
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N35 F38 L233 L236 L240 N313 V316 E320 F342 Y430 A433 D434
Binding residue
(residue number reindexed from 1)		N18 F21 L144 L147 L151 N214 V217 E221 F243 Y331 A334 D335
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:8tgm, PDBe:8tgm, PDBj:8tgm
PDBsum8tgm
PubMed38499039
UniProtP54219|VMAT1_HUMAN Chromaffin granule amine transporter (Gene Name=SLC18A1)

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