Structure of PDB 7t3u Chain B Binding Site BS02

Receptor Information
>7t3u Chain B (length=1662) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEIRDLDFANDASSMLASAVEKLNEGFISQNDRRFVIQLLEDLVFFVSD
VRERQKLMREQNILKQVFGILKAPFRPLVRLEELSDQKNAPYQHMFRLCY
RVLRHSQEDYRKNQEHIAKQFGMMQSQIGYDILAEDTITALLHNNRKLLE
KHITKTEVETFVSLVRKNREPRFLDYLSDLCVSNHIAIPVTQELICKCVL
DPKNSDILIRTELRPEVWLTWTDKNNEHHEKSVRQLAQEARAGNAHDENV
LSYYRYQLKLFARMCLDRQYLAIDEISQQLGVDLIFLCMADEMLPFDLRA
SFCHLMLHVHVDRDPQELVTPVKFARLWTEIPTAITIKDYDSNLNNKFAN
TMEFVEDYLNNVVSEAVPFANEEKNKLTFEVVSLAHNLIYFGFYSFSELL
RLTRTLLGIIDCDIVVMETKLKILEILQFILNVRLDYRISYLLSVFKKEF
LDRIGEQAEAMFGSMLEVDDEGGRMFLRVLIHLTMHDYAPLVSGALQLLF
KHFSQRQEAMHTFKQVQLLIAQDVENYKVIKSELDRLRTMVEKNYQIVKG
ILERLNKMCQMRKKQQRLLKNMDAHKVMLDLLQIPYDKGDAKMMEILRYT
HQFLQKFCAGNPGNQALLHKHLHLFLTPGLLEAETMQHIFLNNYQLCSEI
SEPVLQHFVHLLATHGRHVQYLDFLHTVIDMIMTELTNAGDDVVVFYNDK
ASLAHLLDMMKAARDGVEDHSPLMYHISLVDLLAACAEGKNVYTEIKCTS
LLPLEDVVSVVTHEDCITEVKMAYVNFVNHCYVDTEVEMKEIYTSNHIWT
LFENFTLDMARVCSDPTLEKYVLSVVLDTINAFFSSPFSENSTSLQTHQT
IVVQLLQSTTRLLECPWLQQQHKGSVEACIRTLAMVKNIIEKLQDIITAL
EERLKPLVQAELSVLVDVLHWPELLFLEGSEAYQRCESGGFLSKLIQHTK
DLMESEEKLCIKVLRTLQQMLLKKTKYGDRGNQLRKMLLQNYLQSAIAAT
QCRLDKEGATKLVCDLITSTKNEKIFQESIGLAIHLLDGGNTEIQKSFHN
LMERFFKVLHDRMKRAQQETTSVLIMQPILRFLQLLCENHNRDLQNFLRN
LVCETLQFLDIMCGSGLLGLYINEDNVGLVIQTLETLTEYCQGPCHENQT
CIVTHESNGIDIITALILNDISPLCKYRMDLVLQLKDNASKLLLALMESR
HDSENAERILISLRPQELVDVIKKAYLVSPREVGHNIYILALQLSRHNKQ
LQHLLKPDPLAYYENHTSQIEIVRQDRSMEQIVFPVPGICQFLTEETKHR
LFTTTEQDEQGSKVSDFFDQSSFLHNEMEWQRKLRSMPLIYWFSRRMTLW
GSISFNLAVFINIIIAFFYPYIRPLIVALILRSIYYLGIGPTLNILGALN
LTNKIVFVVSFVGNRMEFLYHVGYILTSVLGLFAHELFYSILLFDLIYRE
ETLFNVIKSVTRNGRSILLTALLALILVYLFSIVGFLFLKDDFILEVDRL
STERACDTLLMCIVTVMNHGLRNGGGVGDILRKPSKDESLFPARVVYDLL
FFFIVIIIVLNLIFGVIIDTFADLRSEKQKKEEILKTTCFICGLERDKFD
NKTVSFEEHIKLEHNMWNYLYFIVLVRVKNKTDYTGPESYVAQMIKNKNL
DWFPRMRAMSLV
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 chain7t3u Chain B Residue 2702 [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]
PDB7t3u Structural basis for activation and gating of IP 3 receptors.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		K2152 C2538 F2539 I2559 K2560 H2563 N2564 M2565 W2566
Binding residue
(residue number reindexed from 1)		K1298 C1589 F1590 I1610 K1611 H1614 N1615 M1616 W1617
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:7t3u, PDBe:7t3u, PDBj:7t3u
PDBsum7t3u
PubMed35301323
UniProtQ14573|ITPR3_HUMAN Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (Gene Name=ITPR3)

[Back to BioLiP]