Structure of PDB 6hup Chain A Binding Site BS01

Receptor Information
>6hup Chain A (length=344) Species: 9606,9913 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFTRILDRLLDGYDNRLRPGLGERVTEVKTDIFVTSFGPVSDHDMEYTI
DVFFRQSWKDERLKFKGPMTVLRLNNLMASKIWTPDTFFHNGKKSVAHNM
TMPNKLLRITEDGTLLYTMRLTVRAECPMHLEDFPMDAHACPLKFGSYAY
TRAEVVYEWTREPARSVVVAEDGSRLNQYDLLGQTVDSGIVQSSTGEYVV
MTTHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTT
VLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTK
RGYAWDGKSKTFNSVSKIDRLSRIAFPLLFGIFNLVYWATYLNR
Ligand information
Ligand IDPIO
InChIInChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyXLNCEHRXXWQMPK-MJUMVPIBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
ACDLabs 12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
FormulaC25 H49 O19 P3
Name[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate;
dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diphosphate
ChEMBL
DrugBank
ZINCZINC000097972490
PDB chain6hup Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hup GABAAreceptor signalling mechanisms revealed by structural pharmacology.
Resolution3.58 Å
Binding residue
(original residue number in PDB)		F310 K312 N387 S388 S390 K391 I392
Binding residue
(residue number reindexed from 1)		F298 K300 N313 S314 S316 K317 I318
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004890 GABA-A receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0005254 chloride channel activity
GO:0008503 benzodiazepine receptor activity
GO:0016917 GABA receptor activity
GO:0022851 GABA-gated chloride ion channel activity
GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential
Biological Process
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0007214 gamma-aminobutyric acid signaling pathway
GO:0034220 monoatomic ion transmembrane transport
GO:0051932 synaptic transmission, GABAergic
GO:0060078 regulation of postsynaptic membrane potential
GO:1902476 chloride transmembrane transport
GO:1904862 inhibitory synapse assembly
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030659 cytoplasmic vesicle membrane
GO:0031410 cytoplasmic vesicle
GO:0032590 dendrite membrane
GO:0034707 chloride channel complex
GO:0043005 neuron projection
GO:0043197 dendritic spine
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0098794 postsynapse
GO:0098982 GABA-ergic synapse
GO:0099634 postsynaptic specialization membrane
GO:1902495 transmembrane transporter complex
GO:1902710 GABA receptor complex
GO:1902711 GABA-A receptor complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hup, PDBe:6hup, PDBj:6hup
PDBsum6hup
PubMed30602790
UniProtP08219|GBRA1_BOVIN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1);
P14867|GBRA1_HUMAN Gamma-aminobutyric acid receptor subunit alpha-1 (Gene Name=GABRA1)

[Back to BioLiP]