Structure of PDB 5v54 Chain B Binding Site BS01

Receptor Information
>5v54 Chain B (length=383) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANY
LIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTAS
IWHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFF
WRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEAR
SRIADLEDRWRTLEDNLRVIERAANAAEVREALTRMRAAAEDAQRATPPS
PASPEMEDFRHGFDILVGQIDDALRLADEGRVAEAQAAAEELRTTRNAYI
QKYLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICFHLAIFDFFT
WLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKC
Ligand information
Ligand ID89F
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyRLJFTICUTYVZDG-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1
CACTVS 3.385CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC
OpenEye OEToolkits 2.0.6CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC
FormulaC20 H24 N2 S2
Name1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine;
Methiothepin;
Metitepine
ChEMBLCHEMBL428892
DrugBank
ZINCZINC000019362650
PDB chain5v54 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v54 A common antagonistic mechanism for class A GPCRs revealed by the structure of the human 5-HT1B serotonin receptor bound to an antagonist
Resolution3.9 Å
Binding residue
(original residue number in PDB)		D129 I130 C133 T134 I137 A216 W327 F330 F331 Y359
Binding residue
(residue number reindexed from 1)		D93 I94 C97 T98 I101 A180 W327 F330 F331 Y354
Annotation score1
Binding affinityBindingDB: Ki=16.98nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004993 G protein-coupled serotonin receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5v54, PDBe:5v54, PDBj:5v54
PDBsum5v54
PubMed
UniProtP28222|5HT1B_HUMAN 5-hydroxytryptamine receptor 1B (Gene Name=HTR1B)

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