Structure of PDB 8et7 Chain A Binding Site BS01

Receptor Information
>8et7 Chain A (length=532) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVDDVLEQVGEFGWFQKQAFLTLCLLSAAFAPIYVGIVFLGFTPDHRCR
SPGVAELSQRCGWSLAEELNYTVPGLGAAGEAFPRQCRRYEVDWNQSALS
CVDPLASLAANRSHLPLGPCQHGWVYDTPGSSIVTEFNLVCADSWKVDLF
QSCVNVGFFLGSLGVGYIADRFGRKLCLLATTLISAVSGVLMAVAPDYTS
MLLFRLLQGLVSKGSWMSGYTLITEFVGSGYRRTVAILYQMAFTVGLVLL
SGVAYAIPHWRWLQLAVSLPTFLFLLYYWCVPESPRWLLSQKRNTQAIKI
MDHIAQKNGKLPPADLKMLSLKEDSTEKLSPSFADLFRTPQLRKHTFILM
YLWFTSSVLYQGLIMHMGATGGNLYLDFFYSALVEFPAAFIILVTIDRVG
RIYPLAVSNLVAGAACLIMIFISQDLHWLNITVACVGRMGITIVFQMVCL
VNAELYPTFIRNLGVMVCSSLCDLGGIITPFLVFRLMEVWQGLPLILFTV
VGLVAGGMTLLLPETKGVALPETIEDAENLGR
Ligand information
Ligand ID2PM
InChIInChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyZZVUWRFHKOJYTH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCN(C)C)C(c1ccccc1)c2ccccc2
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN(C)CCOC(c1ccccc1)c2ccccc2
FormulaC17 H21 N O
NameN-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE;
DIPHENHYDRAMINE;
ANTISTOMINUM;
BENZHYDRAMINE
ChEMBLCHEMBL657
DrugBankDB01075
ZINCZINC000000020244
PDB chain8et7 Chain A Residue 601 [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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PDB8et7 Molecular basis of polyspecific drug and xenobiotic recognition by OCT1 and OCT2.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		Y36 E386 F446
Binding residue
(residue number reindexed from 1)		Y35 E385 F445
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005277 acetylcholine transmembrane transporter activity
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:0008514 organic anion transmembrane transporter activity
GO:0015101 organic cation transmembrane transporter activity
GO:0015132 prostaglandin transmembrane transporter activity
GO:0015214 pyrimidine nucleoside transmembrane transporter activity
GO:0015234 thiamine transmembrane transporter activity
GO:0015489 putrescine transmembrane transporter activity
GO:0015606 spermidine transmembrane transporter activity
GO:0015651 quaternary ammonium group transmembrane transporter activity
GO:0019534 toxin transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042910 xenobiotic transmembrane transporter activity
GO:1901235 (R)-carnitine transmembrane transporter activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0006811 monoatomic ion transport
GO:0006812 monoatomic cation transport
GO:0006836 neurotransmitter transport
GO:0006837 serotonin transport
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0015695 organic cation transport
GO:0015697 quaternary ammonium group transport
GO:0015732 prostaglandin transport
GO:0015844 monoamine transport
GO:0015847 putrescine transport
GO:0015848 spermidine transport
GO:0015870 acetylcholine transport
GO:0015872 dopamine transport
GO:0015874 norepinephrine transport
GO:0015888 thiamine transport
GO:0042908 xenobiotic transport
GO:0048241 epinephrine transport
GO:0051610 serotonin uptake
GO:0051620 norepinephrine uptake
GO:0055085 transmembrane transport
GO:0071934 thiamine transmembrane transport
GO:0072237 metanephric proximal tubule development
GO:0072530 purine-containing compound transmembrane transport
GO:0090494 dopamine uptake
GO:0098655 monoatomic cation transmembrane transport
GO:0150104 transport across blood-brain barrier
GO:1902270 (R)-carnitine transmembrane transport
GO:1902616 acyl carnitine transmembrane transport
GO:1903711 spermidine transmembrane transport
GO:1990748 cellular detoxification
GO:1990962 xenobiotic transport across blood-brain barrier
Cellular Component
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0098793 presynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8et7, PDBe:8et7, PDBj:8et7
PDBsum8et7
PubMed37291422
UniProtO15245|S22A1_HUMAN Solute carrier family 22 member 1 (Gene Name=SLC22A1)

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