Structure of PDB 8yr2 Chain A Binding Site BS12

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 716 [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)		W264 T268 L269 F272
Binding residue
(residue number reindexed from 1)		W212 T216 L217 F220
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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