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Receptor Information

>8yr2 Chain A (length=565) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AQPRETWGKKIDFLLSVVGFAVDLANVWRFPYLCYKNGGGAFLIPYTLFL
IIAGMPLFYMELALGQYNREGAATVWKICPFFKGVGYAVILIALYVGFYY
NVIIAWSLYYLFSSFTLNLPWTDCGHTWNSPNCTDPKLLNGSVLGNHTKY
SKYKFTPAAEFYERGVLHLHESSGIHDIGLPQWQLLLCLMVVVIVLYFSL
WKGVKTSGKVVWITATLPYFVLFVLLVHGVTLPGASNGINAYLHIDFYRL
KEATVWIDAATQIFFSLGAGFGVLIAFASYNKFDNNCYRDALLTSSINCI
TSFVSGFAIFSILGYMAHEHKVNIEDVATEGAGLVFILYPEAISTLSGST
FWAVVFFVMLLALGLDSSMGGMEAVITGLADDFQVLKRHRKLFTFGVTFS
TFLLALFCITKGGIYVLTLLDTFAAGTSILFAVLMEAIGVSWFYGVDRFS
NDIQQMMGFRPGLYWRLCWKFVSPAFLLFVVVVSIINFKPLTYDDYIFPP
WANWVGWGIALSSMVLVPIYVIYKFLSTQGSLWERLAYGITPENEHHLVA
QRDIRQFQLQHWLAI

Ligand ID

PIO

InChI

InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1

InChIKey

XLNCEHRXXWQMPK-MJUMVPIBSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
CACTVS 3.385	CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2	CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
ACDLabs 12.01	O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC

Formula

C25 H49 O19 P3

Name

[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate;
dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate

PDB chain

8yr2 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	8yr2 Dimerization and antidepressant recognition at noradrenaline transporter
Resolution	2.89 Å
Binding residue (original residue number in PDB)	Y249 W253 K443 L444 F447
Binding residue (residue number reindexed from 1)	Y197 W201 K391 L392 F395
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:8yr2, PDBe:8yr2, PDBj:8yr2
PDBsum	8yr2
PubMed	38750358
UniProt	P23975\|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)

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Structure of PDB 8yr2 Chain A Binding Site BS02