Structure of PDB 8yr2 Chain A Binding Site BS05

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 IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8yr2 Chain A Residue 709 [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)		Y147 I227 L456 V468 W553
Binding residue
(residue number reindexed from 1)		Y95 I175 L404 V416 W501
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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