Structure of PDB 8wgr Chain A Binding Site BS01

Receptor Information
>8wgr Chain A (length=548) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLIIAGMPL
FYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNVIIAWS
LYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLYSKYKFTPAAEFYERGVL
HLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWITATL
PYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIFFSL
GAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILGYMA
HEHKVNIEDVATEGAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLDS
SMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYVL
TLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWRL
CWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVLV
PIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI
Ligand information
Ligand IDDSM
InChIInChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
InChIKeyHCYAFALTSJYZDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNCCCN1c2ccccc2CCc3ccccc13
ACDLabs 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCNC
OpenEye OEToolkits 1.5.0CNCCCN1c2ccccc2CCc3c1cccc3
FormulaC18 H22 N2
Name3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE;
Desipramine;
Norpramin
ChEMBLCHEMBL72
DrugBankDB01151
ZINCZINC000001530611
PDB chain8wgr Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wgr Molecular basis of human noradrenaline transporter reuptake and inhibition.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		D75 A145 Y152 F317 S318 F323 V325 G423
Binding residue
(residue number reindexed from 1)		D16 A86 Y93 F248 S249 F254 V256 G354
Annotation score1
Gene Ontology
Molecular Function
GO:0003779 actin binding
GO:0005326 neurotransmitter transmembrane transporter activity
GO:0005330 dopamine:sodium symporter activity
GO:0005334 norepinephrine:sodium symporter activity
GO:0005515 protein binding
GO:0008504 monoamine transmembrane transporter activity
GO:0015293 symporter activity
GO:0022857 transmembrane transporter activity
GO:0043014 alpha-tubulin binding
GO:0046872 metal ion binding
GO:0048487 beta-tubulin binding
Biological Process
GO:0006836 neurotransmitter transport
GO:0006865 amino acid transport
GO:0007268 chemical synaptic transmission
GO:0009410 response to xenobiotic stimulus
GO:0015844 monoamine transport
GO:0015874 norepinephrine transport
GO:0035725 sodium ion transmembrane transport
GO:0048265 response to pain
GO:0051583 dopamine uptake involved in synaptic transmission
GO:0051620 norepinephrine uptake
GO:0070050 neuron cellular homeostasis
GO:0098810 neurotransmitter reuptake
Cellular Component
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0030424 axon
GO:0030672 synaptic vesicle membrane
GO:0032809 neuronal cell body membrane
GO:0042734 presynaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wgr, PDBe:8wgr, PDBj:8wgr
PDBsum8wgr
PubMed39048818
UniProtP23975|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)

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