Structure of PDB 7lhf Chain B Binding Site BS04

Receptor Information
>7lhf Chain B (length=2300) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFLHIGDICSLYAEGSTNGFISTLGLVDDRCVVQPEAGDLNNPPKKFRD
CLFKLCPMNRYSAQKQFWKAAKPGANSTTDAVLLNKLHHAADLEKKQNET
ENRKLLGTVIQYGNVIQLLHLKSNKYLTVNKRLPALLEKNAMRVTLDEAG
NEGSWFYIQPFYKLRSIGDSVVIGDKVVLNPVNAGQPLHASSHQLVDNPG
CNEVNSVNCNTSWKIVLFMKWSDNKDDILKGGDVVRLFHAEQEKFLTCDE
HRKKQHVFLRTTGRQSATSATSSKALWEVEVVQHDPCRGGAGYWNSLFRF
KHLATGHYLAAEVDPDFEVYSLVSVPEGNDISSIFELDPTTLRGGDSLVP
RNSYVRLRHLCTNTWVHSTNIPIDKEEEKPVMLKIGTSPLKEDKEAFAIV
PVSPAEVRDLDFANDASKVLGSIAGKLEKGTITQNERRSVTKLLEDLVYF
VTGGTNSGQDVLEVVFSKPNRERQKLMREQNILKQIFKLLQAPFTDCGDL
RLEELGDQRHAPFRHICRLCYRVLRHSQQDYRKNQEYIAKQFGFMQKQIG
YDVLAEDTITALLHNNRKLLEKHITAAEIDTFVSLVRKNREPRFLDYLSD
LCVSMNKSIPVTQELICKAVLNPTNADILIETKLVLSREEEVWLFWRDSN
KEIRSKSVRELAQDAKEGQKEDRDVLSYYRYQLNLFARMCLDRQYLAINE
ISGQLDVDLILRCMSDENLPYDLRASFCRLMLHMHVDRDPQEQVTPVKYA
RLWSEIPSEIAIDDYDSSGASKDEIKERFAQTMEFVEEYLRDVVCQRFPF
SDKEKNKLTFEVVNLARNLIYFGFYNFSDLLRLTKILLAILDCVPEKEDI
MVMDTKLKIIEILQFILNVRLDYRISCLLCIFKREFDESNSQSPGALDFE
HIEEQAEGIFGGSEHGGRTFLRVLLHLTMHDYPPLVSGALQLLFRHFSQR
QEVLQAFKQVQLLVTSQDVDNYKQIKQDLDQLRSIVEKSESYNYRVVKEI
LIRLSKLCVQESASVRKSRKQQQRLLRNMGAHAVVLELLQIPYEKAEDTK
MQEIMRLAHEFLQNFCAGNQQNQALLHKHINLFLNPGILEAVTMQHIFMN
NFQLCSEINERVVQHFVHCIETHGRNVQYIKFLQTIVKAEGKFIKKCQDM
VMAELVNSGEDVLVFYNDRASFQTLIQMMRSERDRMDENSPLFMYHIHLV
ELLAVCTEGKNVYTEIKCNSLLPLDDIVRVVTHEDCIPEVKIAYINFLNH
CYVDTEVEMKEIYTSNHMWKLFENFLVDICRACNNTSDRKHADSVLEKYV
TEIVMSIVTTFFSSPFSDQSTTLQTRQPVFVQLLQGVFRVYHCNWLMPSQ
KASVESCIRRNIIERLQDIVSALEDRLRPLVQAELSVLVDVLHRPELLFP
ENTDARRKCESGGFICKLIKHTKQLLEENEEKLCIKVLQTLREMMTKDRG
YGLRQLEDHKRGEALRQILVNRYYSRGEMSLAEVQCHLDKEGASNLVIDL
IMNASSDRVFHESILLAIALLEGGNTTIQHSFFCRLTEDKKSEKFFKVFY
DRMKVAQQEIKATVTVNTSDLDDLEMSAVITIMQPILRFLQLLCENHNRD
LQNFLRCQNNKTNYNLVCETLQFLDCICGSTTGGLGLLGLYINEKNVALI
NQTLESLTEYCQGPCHENQNCIATHESNGIDIITALILNDINPLGKKRMD
LVLELKNNASKLLLAIMESRHDSENAERILYNMRPKELVEVIKKAYMQGE
VAASPRNVGHNIYILAHQLARHNKELQTMLKPGGQVDGDEALEFYAKHTA
QIEIVRLDRTMEQIVFPVPSICEFLTKESKLRIYYTTERDEQGSKINDFF
LRSEDLFNEMNWQKKLRAQPVLYWCARNMSFWSSISFNLAVLMNLLVAFF
YPFKGVRGGTLEPHWSGLLWTAMLISLAIVIALPKPHGIRALIASTILRL
IFSVGLQPTLFLLGAFNVCNKIIFLMSFVGNCGTFTRGYRAMVLDVEFLY
HLLYLLICAMGLFVHEFFYSLLLFDLVYREETLLNVIKSVTRNGRPIILT
AALALILVYLFSIVGYLFFKDDFILEVDRLPNKEHTCETLLMCIVTVLSH
GLRSGGGVGDVLRKPSKEEPLFAARVIYDLLFFFMVIIIVLNLIFGVIID
TFADLRSEKQKKEEILKTTCFICGLERDKFDNKTVTFEEHIKEEHNMWHY
LCFIVLVKVKDSTEYTGPESYVAEMIRERNLDWFPRMRAMSLVSSDSEGE
QNELRNLQEKLESTMKLVTNLSGQLSELKDQMTEQRKQKQRIGLLGHPPH
Ligand information
Ligand IDPLX
InChIInChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/p+1/t40-,41+,42+/m1/s1
InChIKeyYVNJQRQLQPWVSQ-IWSHAHEXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
ACDLabs 10.04O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C
FormulaC42 H89 N O8 P
Name(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL
ChEMBL
DrugBank
ZINCZINC000058638459
PDB chain7lhf Chain B Residue 2802 [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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PDB7lhf Cryo-EM structure of type 1 IP3R channel in a lipid bilayer
Resolution2.96 Å
Binding residue
(original residue number in PDB)		T2435 G2438 I2442
Binding residue
(residue number reindexed from 1)		T2041 G2044 I2048
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
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:0005524 ATP binding
GO:0015278 intracellularly gated calcium channel activity
GO:0019855 calcium channel inhibitor activity
GO:0019903 protein phosphatase binding
GO:0019904 protein domain specific binding
GO:0035091 phosphatidylinositol binding
GO:0042802 identical protein binding
GO:0044325 transmembrane transporter binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0070679 inositol 1,4,5 trisphosphate binding
GO:0098695 inositol 1,4,5-trisphosphate receptor activity involved in regulation of postsynaptic cytosolic calcium levels
Biological Process
GO:0000902 cell morphogenesis
GO:0001666 response to hypoxia
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0006915 apoptotic process
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007207 phospholipase C-activating G protein-coupled acetylcholine receptor signaling pathway
GO:0007338 single fertilization
GO:0009791 post-embryonic development
GO:0010976 positive regulation of neuron projection development
GO:0016358 dendrite development
GO:0019722 calcium-mediated signaling
GO:0032024 positive regulation of insulin secretion
GO:0032469 endoplasmic reticulum calcium ion homeostasis
GO:0036444 calcium import into the mitochondrion
GO:0042045 epithelial fluid transport
GO:0043065 positive regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0050849 negative regulation of calcium-mediated signaling
GO:0050882 voluntary musculoskeletal movement
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051289 protein homotetramerization
GO:0051480 regulation of cytosolic calcium ion concentration
GO:0051928 positive regulation of calcium ion transport
GO:0055085 transmembrane transport
GO:0070059 intrinsic apoptotic signaling pathway in response to endoplasmic reticulum stress
GO:0070588 calcium ion transmembrane transport
GO:0071320 cellular response to cAMP
GO:0071456 cellular response to hypoxia
GO:0097421 liver regeneration
GO:0099105 ion channel modulating, G protein-coupled receptor signaling pathway
GO:0099566 regulation of postsynaptic cytosolic calcium ion concentration
GO:1903514 release of sequestered calcium ion into cytosol by endoplasmic reticulum
GO:1990806 ligand-gated ion channel signaling pathway
GO:2000347 positive regulation of hepatocyte proliferation
Cellular Component
GO:0005635 nuclear envelope
GO:0005637 nuclear inner membrane
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0005955 calcineurin complex
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
GO:0030425 dendrite
GO:0030658 transport vesicle membrane
GO:0030667 secretory granule membrane
GO:0030868 smooth endoplasmic reticulum membrane
GO:0031088 platelet dense granule membrane
GO:0031094 platelet dense tubular network
GO:0031410 cytoplasmic vesicle
GO:0032991 protein-containing complex
GO:0043025 neuronal cell body
GO:0045202 synapse
GO:0048471 perinuclear region of cytoplasm
GO:0097060 synaptic membrane
GO:0098685 Schaffer collateral - CA1 synapse
GO:0098793 presynapse
GO:0098794 postsynapse
GO:0098982 GABA-ergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7lhf, PDBe:7lhf, PDBj:7lhf
PDBsum7lhf
PubMed
UniProtP29994|ITPR1_RAT Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (Gene Name=Itpr1)

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