Structure of PDB 8tl9 Chain B Binding Site BS04

Receptor Information
>8tl9 Chain B (length=1987) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKGGDVVRLFHAEQEKFLTCDEYKGKLQVFLRTTLRQSATSATSSNALWE
VEVVHHDPCRGGAGHWNGLYRFKHLATGNYLAAEENPIKYCLVAVPHGND
IASLFELDPTTLQKTDSFVPRNSYVRLRHLCTNTWIQSTNVPIDIEEERP
IRLMLGTCPTKEDKEAFAIVSVPVSEIRDLDFANDASSMLASAVEKLNEG
FISQNDRRFVIQLLEDLVFFVSDVPNNGQNVLDIMVTKPNRERQKLMREQ
NILKQVFGILKAPFRPLVRLEELSDQKNAPYQHMFRLCYRVLRHSQEDYR
KNQEHIAKQFGMMQSQIGYDILAEDTITALLHNNRKLLEKHITKTEVETF
VSLVRKNREPRFLDYLSDLCVSNHIAIPVTQELICKCVLDPKNSDILIRT
ELRPVEEEVWLTWTDKNNEHHEKSVRQLAQEARAGNAHDENVLSYYRYQL
KLFARMCLDRQYLAIDEISQQLGVDLIFLCMADEMLPFDLRASFCHLMLH
VHVDRDPQELVTPVKFARLWTEIPTAITIKDYDSNLNASRDDKKNKFANT
MEFVEDYLNNVVSEAVPFANEEKNKLTFEVVSLAHNLIYFGFYSFSELLR
LTRTLLGIIDCDIVVMETKLKILEILQFILNVRLDYRISYLLSVFKKEFV
EVFPMNMNLDRIGEQAEAMFGSMLEVDDEGGRMFLRVLIHLTMHDYAPLV
SGALQLLFKHFSQRQEAMHTFKQVQLLISAQDVENYKVIKSELDRLRTMV
EKSELWVDSENYQIVKGILERLNKMCGVGEQMRKKQQRLLKNMDAHKVML
DLLQIPYDKGDAKMMEILRYTHQFLQKFCAGNPGNQALLHKHLHLFLTPG
LLEAETMQHIFLNNYQLCSEISEPVLQHFVHLLATHGRHVQYLDFLHTVI
KAEGKYVKKCQDMIMTELTNAGDDVVVFYNDKASLAHLLDMMKAARDGVE
DHSPLMYHISLVDLLAACAEGKNVYTEIKCTSLLPLEDVVSVVTHEDCIT
EVKMAYVNFVNHCYVDTEVEMKEIYTSNHIWTLFENFTLDMARVCSKREK
RVADPTLEKYVLSVVLDTINAFFSSPFSENSTSLQTHQTIVVQLLQSTTR
LLECPWLQQQHKGSVEACIRTLAMVAKGRAILLPMDLDAHISSMLSSGAS
WDYKNIIEKLQDIITALEERLKPLVQAELSVLVDVLHWPELLFLEGSEAY
QRCESGGFLSKLIQHTKDLMESEEKLCIKVLRTLQQMLLKKTKYGDRGNQ
LRKMLLQNYLQWSAIAATQCRLDKEGATKLVCDLITSTKNEKIFQESIGL
AIHLLDGGNTEIQKSFHNLMMSDKKSERFFKVLHDRMKRAQQETKSTVAV
NMGTSVLIMQPILRFLQLLCENHNRDLQNFLRCQNNKTNYNLVCETLQFL
DIMCGSTTGGLGLLGLYINEDNVGLVIQTLETLTEYCQGPCHENQTCIVT
HESNGIDIITALILNDISPLCKYRMDLVLQLKDNASKLLLALMESRHDSE
NAERILISLRPQELVDVIKKAYLQEEERENSEVSPREVGHNIYILALQLS
RHNKQLQHLLKPVEDPLAYYENHTSQIEIVRQDRSMEQIVFPVPGICQFL
TEETKHRLFTTTEQDEQGSKVSDFFDQSSFLHNEMEWQRKLRSMPLIYWF
SRRMTLWGSISFNLAVFINIIIAFFYPYMSIRPLIVALILRSIYYLGIGP
TLNILGALNLTNKIVFVVSFVGNRGTFIRGYKAMVMDMEFLYHVGYILTS
VLGLFAHELFYSILLFDLIYREETLFNVIKSVTRNGRSILLTALLALILV
YLFSIVGFLFLKDDFILEVDRLPDSTERACDTLLMCIVTVMNHGLRNGGG
VGDILRKPSKDESLFPARVVYDLLFFFIVIIIVLNLIFGVIIDTFADLRS
EKQKKEEILKTTCFICGLERDKFDNKTVSFEEHIKLEHNMWNYLYFIVLV
RVKNKTDYTGPESYVAQMIKNKNLDWFPRMRAMSLVS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8tl9 Chain B Residue 3004 [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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PDB8tl9 Structural titration reveals Ca 2+ -dependent conformational landscape of the IP 3 receptor.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		F2539 I2559 K2560 M2565
Binding residue
(residue number reindexed from 1)		F1914 I1934 K1935 M1940
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000822 inositol hexakisphosphate binding
GO:0005216 monoatomic ion channel activity
GO:0005220 inositol 1,4,5-trisphosphate-gated calcium channel activity
GO:0005262 calcium channel activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0015278 intracellularly gated calcium channel activity
GO:0035091 phosphatidylinositol binding
GO:0043533 inositol 1,3,4,5 tetrakisphosphate binding
GO:0070679 inositol 1,4,5 trisphosphate binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007613 memory
GO:0019722 calcium-mediated signaling
GO:0030168 platelet activation
GO:0050909 sensory perception of taste
GO:0050913 sensory perception of bitter taste
GO:0050916 sensory perception of sweet taste
GO:0050917 sensory perception of umami taste
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051289 protein homotetramerization
GO:0051592 response to calcium ion
GO:0055074 calcium ion homeostasis
GO:0055085 transmembrane transport
GO:0060291 long-term synaptic potentiation
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005634 nucleus
GO:0005640 nuclear outer membrane
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0005903 brush border
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
GO:0030658 transport vesicle membrane
GO:0030667 secretory granule membrane
GO:0031095 platelet dense tubular network membrane
GO:0031410 cytoplasmic vesicle
GO:0043025 neuronal cell body
GO:0043235 receptor complex
GO:0045177 apical part of cell
GO:0098554 cytoplasmic side of endoplasmic reticulum membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tl9, PDBe:8tl9, PDBj:8tl9
PDBsum8tl9
PubMed37898605
UniProtQ14573|ITPR3_HUMAN Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (Gene Name=ITPR3)

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