Structure of PDB 8f0p Chain A Binding Site BS02

Receptor Information
>8f0p Chain A (length=1116) Species: 6978,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRRVAISTMVQPIFSYFIMITILIHCIFMIMPATQTTYILELVFLSIYTI
EVVVKVLARGFILHPFAYLRDPWNWLDFLVTLIGYITLVVLYALRAFRVL
RSWRTVTIVPGWRTIVDALSLSITSLKDLVLLLLFSLSVFALIGLQLFMG
NLKHKCVKHFPADGSWGNFTDERWFNYTSNSSHWYIPDDWIEYPLCGNSS
GAGMCPPGYTCLQGYGGNPNYGYTSFDTFGWAFLSVFRLVTLDYWEDLYQ
LALRSAGPWHILFFIIVVFYGTFCFLNFILAVVVMSYTHMVKRADEEKVV
LSPFFELFIAVIIVLNITFMALDHHDMNIEFERILRTGNYIFTSIYIVEA
VLKIIALSPKFYFKDSWNVFDFIIVVFAILELGLVFRSFRLLRVFRLAKF
WPTLNNFMSVMTKSYGAFVNVMYVMFLLLFIFAIIGMQLFGMNYIDNMER
FPDGDLPRWNFTDFLHSFMIVFRALCGEWIESMWDCMLVGDWSCIPFFVA
VFFVGNLVILNLLIALLLNNYGWSNIRRVCFLLAKNKYFQKFVTAVLVIT
SVLLALEDIYLPQRPVLVNITLYVDYVLTAFFVIEMIIMLFAVGFKKYFT
SKWYWLDFIVVVAYLLNFVLMCAGIEALQTLRLLRVFRLFRPLSKVNGMQ
VVTSTLVEAVPHIFNVILVGIFFWLVFAIMGVQLFAGKFYKCVDENSTVL
SHEITMDRNDCLHENYTWENSPMNFDHVGNAYLSLLQVATFKGWLQIMND
AIDSREVHKQPIRETNIYMYLYFIFFIVFGSFFILKLFVCILIDIFRQQR
RKAEGLSATDSRTQLIYRRAVMRTMSAKPVKRIPKNKIQGCIFDLVTNQA
FDISIMVLICLNMVTMMVEKEGQSQHMTEVLYWINVVFIILFTGECVLKL
ISLRHYYFTVGWNIFDFVVVIISIVGMFLADLIETYFVSPTLFRVIRLAR
IGRILRLVKGAKGIRLLLLALRKALRTLFNVSFLLFVIMFVYAVFGMEFF
MHIRDAGAIDDVYNFKTFGQSIILLFQLATSAGWDGVYFAIANEEDCRAP
DHELGYPGNCGSRALGIAYLVSYLIITCLVVINMYAAVILDYVLEVYEDS
KEGLTDDDYDMFFEVW
Ligand information
Ligand IDX7L
InChIInChI=1S/C27H35FN4O3S2/c1-32(2)24-10-6-5-9-22(24)29-19-11-14-26(21(28)15-19)37(33,34)31-27-30-23-13-12-20(16-25(23)36-27)35-17-18-7-3-4-8-18/h11-16,18,22,24,29H,3-10,17H2,1-2H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyDYROPBGPVFEZHO-UPVQGACJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5
CACTVS 3.385CN(C)[CH]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3
ACDLabs 12.01CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1CCCC1
CACTVS 3.385CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3
OpenEye OEToolkits 2.0.7CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5
FormulaC27 H35 F N4 O3 S2
NameN-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8f0p Chain A Residue 1610 [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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PDB8f0p Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y1203 W1204 N1206 I1243 G1247 M1248 L1250 R1268 A1270 R1271 R1274
Binding residue
(residue number reindexed from 1)		Y882 W883 N885 I922 G926 M927 L929 R947 A949 R950 R953
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0006814 sodium ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0001518 voltage-gated sodium channel complex
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f0p, PDBe:8f0p, PDBj:8f0p
PDBsum8f0p
PubMed36975198
UniProtD0E0C2|SCNA1_PERAM Sodium channel protein PaFPC1;
Q15858|SCN9A_HUMAN Sodium channel protein type 9 subunit alpha (Gene Name=SCN9A)

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