Structure of PDB 7pxh Chain D Binding Site BS01

Receptor Information
>7pxh Chain D (length=885) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKVRKYWCFLLSSIFTFLAGLLVVLLWRAFAFVCTFMTEAKDWAGELISG
QTTTGRILVVLVFILSIASLIIYFVDASSEEVERCQKWSNNITQQIDLAF
NIFFMVYFFIRFIAASDKLWFMLEMYSFVDYFTIPPSFVSIYLDRTWIGL
RFLRALRLMTVPDILQYLNVLKTSSSIRLAQLVSIFISVWLTAAGIIHLL
ENSGDPLDFDNAHRLSYWTCVYFLIVTMSTVGYGDVYCETVLGRTFLVFF
LLVGLAIFASCIPEIIDLIGTRAKYGGTLKNEKGRRHIVVCGHITYESVS
HFLKDFLHEDREDVDVEVVFLHRKPPDLELEGLFKRHFTTVEFFQGTIMN
PIDLQRVKVHEADACLVLANKYCQDPDAEDAANIMRVISIKNYSDDIRVI
IQLMQYHNKAYLLNIPSWDWKQGDDVICLAELKLGFIAQSCLAPGFSTMM
ANLFAMRSFKTSPDMQSWTNDYLRGTGMEMYTETLSPTFIGIPFAQATEL
CFSKLKLLLLAIEIKSKISINPRGAKIQANTQGFFIAQSADEVKRAWFYC
KAMKYDSTGMFHWSPAKSLEDCILDRNQAAMTVLNGHVVVCLFADPDSPL
IGLRNLVMPLRASNFHYHELKHVVIVGSVDYIRREWKMLQNLPKISVLNG
SPLSRADLRAVNVNLCDMCCILSAKVPSNDDPTLADKEAILASLNIKAMT
FDVYGANVPMITELVNDGNVQFLDQDDDDDPDTELYLTQPFACGTAFAVS
VLDSLMSTTYFNQNALTLIRSLITGGATPELELILAEGAGLRGGYSTVES
LSNRDRCRVGQISLYDGPLAQFGECGKYGDLFVAALKSYGMLCIGLYRFR
DTSASSKRYVITNPPDDFSLLPTDQVFVLMQFDPG
Ligand information
Ligand ID8I2
InChIInChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyZMQMTKVVAMWKNY-YSXLEBCMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)Cc2ccc(cc2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)Cc4ccc(cc4)N5CCOCC5)CC(C)C)C
OpenEye OEToolkits 2.0.7CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)Cc2ccc(cc2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)Cc4ccc(cc4)N5CCOCC5)CC(C)C)C
CACTVS 3.385CC(C)C[CH]1N(C)C(=O)[CH](C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc2ccc(cc2)N3CCOCC3)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](C)OC(=O)[CH](CC(C)C)N(C)C(=O)[CH](Cc4ccc(cc4)N5CCOCC5)OC1=O
CACTVS 3.385CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5CCOCC5)OC1=O
FormulaC60 H90 N6 O14
Name(3~{S},6~{R},9~{S},12~{R},15~{S},18~{R},21~{S},24~{R})-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
ChEMBLCHEMBL2104404
DrugBankDB11403
ZINC
PDB chain7pxh Chain B Residue 1209 [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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PDB7pxh Small molecule modulation of the Drosophila Slo channel elucidated by cryo-EM.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		T301 L323 L326
Binding residue
(residue number reindexed from 1)		T230 L252 L255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005261 monoatomic cation channel activity
GO:0005267 potassium channel activity
GO:0005515 protein binding
GO:0015269 calcium-activated potassium channel activity
GO:0060072 large conductance calcium-activated potassium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006813 potassium ion transport
GO:0007623 circadian rhythm
GO:0008582 regulation of synaptic assembly at neuromuscular junction
GO:0009410 response to xenobiotic stimulus
GO:0045433 male courtship behavior, veined wing generated song production
GO:0048512 circadian behavior
GO:0055085 transmembrane transport
GO:0071805 potassium ion transmembrane transport
GO:1900074 negative regulation of neuromuscular synaptic transmission
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0034702 monoatomic ion channel complex
GO:0043005 neuron projection
GO:0043025 neuronal cell body
GO:0045211 postsynaptic membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7pxh, PDBe:7pxh, PDBj:7pxh
PDBsum7pxh
PubMed34887422
UniProtQ03720|SLO_DROME Calcium-activated potassium channel slowpoke (Gene Name=slo)

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