Structure of PDB 7wel Chain A Binding Site BS03

Receptor Information
>7wel Chain A (length=1102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSWFSLFITVTILVNCVCMTRTDLPEKIEYVFTVIYTFEALIKILARGFD
PWNWLDFSVITLAYVGTAIDLRGISGLRTFRVLRALKTVSVIPGLKVIVG
ALIHSVKKLADVTILTIFCLSVFALVGLQLFKGNLKNKCVKNDMAYSSHR
KPDIYINKRGTSDPLLCGNGSDSGHCPDGYICLKTSDNPDFNYTSFDSFA
WAFLSLFRLMTQDSWERLYQQTLRTSGKIYMIFFVLVIFLGSFYLVNLIL
AVVTMAYEEQNQATWVKLKTILFGLVTDPFAELTITLCIVVNTIFMAMEH
HGMSPTFEAMLQIGNIVFTIFFTAEMVFKIIAFDPYYYFQKKWNIFDCII
VTVSLLELGVAKKGSLSVLRSFRLLRVFKLAKSWPTLNTLIKIIGNSVGA
LGNLTIILAIIVFVFALVGKQLLGENYRNNRKNISAPHEDWPRWHMHDFF
HSFLIVFRILCGEWIENMWACMEVGQKSICLILFLTVMVLGNLVVLNLFI
ALLLNSFFADVGWQVRKTCYRIVEHSWFESFIIFMILLSSGSLAFEDYYL
DQKPTVKALLEYTDRVFTFIFVFEMLLKWVAYGFKKYFTNAWCWLDFLIV
NISLISLTAKILEYSEVAPIKALRTLRALRPLRALSRFEGMRVVVDALVG
AIPSIMNVLLVCLIFWLIFSIMGVNLFAGKFWRCINYTDGEFSLVPLSIV
NNKSDCKIQNSTGSFFWVNVKVNFDNVAMGYLALLQVATFKGWMDIMYAA
VDSREVNMQPKWEDNVYMYLYFVIFIIFGGFFTLNLFVGVIIDNFNQQKK
KLGGQDIFMTEEQKKYYNAMKKLGSKKPQKPIPRPLNKFQGFVFDIVTRQ
AFDITIMVLICLNMITMMVETDDQSEEKTKILGKINQFFVAVFTGECVMK
MFALRQYYFTNGWNVFDFIVVVLSIASLIFSAILKSLQSYFSPTLFRVIR
LARIGRILRLIRAAKGIRTLLFALMMSLPALFNIGLLLFLVMFIYSIFGM
SSFPHVRWEAGIDDMFNFQTFANSMLCLFQITTSAGWDGLLSPILNTGPP
YCDPNLPNSNGTRGDCGSPAVGIIFFTTYIIISFLIMVNMYIAVILENFN
VA
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 chain7wel Chain A Residue 2006 [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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PDB7wel Structural basis for high-voltage activation and subtype-specific inhibition of human Na v 1.8.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T679 S769 W770 L1286 I1290
Binding residue
(residue number reindexed from 1)		T293 S383 W384 L660 I664
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005248 voltage-gated sodium channel activity
GO:0005261 monoatomic cation channel activity
GO:0005272 sodium channel activity
GO:0044325 transmembrane transporter binding
GO:0099508 voltage-gated monoatomic ion channel activity involved in regulation of presynaptic membrane potential
Biological Process
GO:0002027 regulation of heart rate
GO:0006811 monoatomic ion transport
GO:0006814 sodium ion transport
GO:0007600 sensory perception
GO:0034220 monoatomic ion transmembrane transport
GO:0034765 regulation of monoatomic ion transmembrane transport
GO:0035725 sodium ion transmembrane transport
GO:0042475 odontogenesis of dentin-containing tooth
GO:0055085 transmembrane transport
GO:0055117 regulation of cardiac muscle contraction
GO:0060371 regulation of atrial cardiac muscle cell membrane depolarization
GO:0086002 cardiac muscle cell action potential involved in contraction
GO:0086010 membrane depolarization during action potential
GO:0086016 AV node cell action potential
GO:0086043 bundle of His cell action potential
GO:0099505 regulation of presynaptic membrane potential
Cellular Component
GO:0001518 voltage-gated sodium channel complex
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0034702 monoatomic ion channel complex
GO:0042734 presynaptic membrane
GO:0070062 extracellular exosome
GO:0071439 clathrin complex
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wel, PDBe:7wel, PDBj:7wel
PDBsum7wel
PubMed35858452
UniProtQ9Y5Y9|SCNAA_HUMAN Sodium channel protein type 10 subunit alpha (Gene Name=SCN10A)

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