Structure of PDB 8z1l Chain A Binding Site BS01

Receptor Information

>8z1l Chain A (length=549) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFLII
AGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYYNV
IIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNYKFTPAAEFYER
GVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSLWKGVKTSGKVVWIT
ATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRLKEATVWIDAATQIF
FSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCITSFVSGFAIFSILG
YMAHEHKVNIEDVATAGLVFILYPEAISTLSGSTFWAVVFFVMLLALGLD
SSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFSTFLLALFCITKGGIYV
LTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFSNDIQQMMGFRPGLYWR
LCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPPWANWVGWGIALSSMVL
VPIYVIYKFLSTQGSLWERLAYGITPENEHHLVAQRDIRQFQLQHWLAI

Ligand information

Ligand ID

A1LX4

InChI

InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

InChIKey

VHGCDTVCOLNTBX-QGZVFWFLSA-N

SMILES

Software	SMILES
CACTVS 3.385	CNCC[CH](Oc1ccccc1C)c2ccccc2
CACTVS 3.385	CNCC[C@@H](Oc1ccccc1C)c2ccccc2
OpenEye OEToolkits 2.0.7	Cc1ccccc1O[C@H](CCNC)c2ccccc2
OpenEye OEToolkits 2.0.7	Cc1ccccc1OC(CCNC)c2ccccc2

Formula

C17 H21 N O

Name

(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine;
Atomoxetine

ChEMBL

DrugBank

ZINC

PDB chain

8z1l Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8z1l Molecular basis of human noradrenaline transporter reuptake and inhibition
Resolution	3.4 Å
Binding residue (original residue number in PDB)	A73 D75 A145 V148 G149 F323 S419
Binding residue (residue number reindexed from 1)	A19 D21 A91 V94 G95 F257 S351
Annotation score	1

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:8z1l, PDBe:8z1l, PDBj:8z1l
PDBsum	8z1l
PubMed	39048818
UniProt	P23975\|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)

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