Structure of PDB 8yr2 Chain A Binding Site BS08

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 information
Ligand IDA1LX7
InChIInChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyUPUKKDCTWWVPCJ-OZRWLNDDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
FormulaC25 H47 O13 P
Name[(2R)-2-octanoyloxy-3-[oxidanyl-[(2R,3R,5S,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate
ChEMBL
DrugBank
ZINC
PDB chain8yr2 Chain A Residue 712 [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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PDB8yr2 Dimerization and antidepressant recognition at noradrenaline transporter
Resolution2.89 Å
Binding residue
(original residue number in PDB)		W235 L238 L239 M242
Binding residue
(residue number reindexed from 1)		W183 L186 L187 M190
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:8yr2, PDBe:8yr2, PDBj:8yr2
PDBsum8yr2
PubMed38750358
UniProtP23975|SC6A2_HUMAN Sodium-dependent noradrenaline transporter (Gene Name=SLC6A2)

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