Structure of PDB 8ear Chain A Binding Site BS02
Receptor Information
>8ear Chain A (length=2389) Species:
10116
(Rattus norvegicus) [
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SSFLHIGDICSLYAEGSTNGFISTLGLVDDRCVVQPEAGDLNNPPKKFRD
CLFKLCPMNRYSAQKQFWKAAKPGANSTTDAVLLNKLHHAADLEKKQNET
ENRKLLGTVIQYGNVIQLLHLKSNKYLTVNKRLPALLEKNAMRVTLDEAG
NEGSWFYIQPFYKLRSIGDSVVIGDKVVLNPVNAGQPLHASSHQLVDNPG
CNEVNSVNCNTSWKIVLFMKWSDNKDDILKGGDVVRLFHAEQEKFLTCDE
HRKKQHVFLRTTGRQSATSATSSKALWEVEVVQHDPCRGGAGYWNSLFRF
KHLATGHYLAAEVDPDFKMVYSLVSVPEGNDISSIFELDPTTLRGGDSLV
PRNSYVRLRHLCTNTWVHSTNIPIDKEEEKPVMLKIGTSPLKEDKEAFAI
VPVSPAEVRDLDFANDASKVLGSIAGKLEKGTITQNERRSVTKLLEDLVY
FVTGGTNSGQDVLEVVFSKPNRERQKLMREQNILKQIFKLLQAPFTDCGD
GPMLRLEELGDQRHAPFRHICRLCYRVLRHSQQDYRKNQEYIAKQFGFMQ
KQIGYDVLAEDTITALLHNNRKLLEKHITAAEIDTFVSLVRKNREPRFLD
YLSDLCVSMNKSIPVTQELICKAVLNPTNADILIETKLVLSRFEEEVWLF
WRDSNKEIRSKSVRELAQDAKEGQKEDRDVLSYYRYQLNLFARMCLDRQY
LAINEISGQLDVDLILRCMSDENLPYDLRASFCRLMLHMHVDRDPQEQVT
PVKYARLWSEIPSEIAIDDYDSSGASKDEIKERFAQTMEFVEEYLRDVVC
QRFPFSDKEKNKLTFEVVNLARNLIYFGFYNFSDLLRLTKILLAILDCVH
VPEKEDIMVMDTKLKIIEILQFILNVRLDYRISCLLCIFKREFDESNSQS
PGALDFEHIEEQAEGIFGGSEENTPLDLDDHGGRTFLRVLLHLTMHDYPP
LVSGALQLLFRHFSQRQEVLQAFKQVQLLVTSQDVDNYKQIKQDLDQLRS
IVEKSELWVYKGESTSSYNYRVVKEILIRLSKLCVQESASVRKSRKQQQR
LLRNMGAHAVVLELLQIPYEKAEDTKMQEIMRLAHEFLQNFCAGNQQNQA
LLHKHINLFLNPGILEAVTMQHIFMNNFQLCSEINERVVQHFVHCIETHG
RNVQYIKFLQTIVKAEGKFIKKCQDMVMAELVNSGEDVLVFYNDRASFQT
LIQMMRSERDRMDENSPLFMYHIHLVELLAVCTEGKNVYTEIKCNSLLPL
DDIVRVVTHEDCIPEVKIAYINFLNHCYVDTEVEMKEIYTSNHMWKLFEN
FLVDICRACNNTSDRKHADSVLEKYVTEIVMSIVTTFFSSPFSDQSTTLQ
TRQPVFVQLLQGVFRVYHCNWLMPSQKASVESCIRVLSDVAKSRAIAIPV
DLDSQVNNLFLKSSVLAASRDYRNIIERLQDIVSALEDRLRPLVQAELSV
LVDVLHRPELLFPENTDARRKCESGGFICKLIKHTKQLLEENEEKLCIKV
LQTLREMMTKDRGPPLRQLEDHKRGEALRQILVNRYYGNISTSRGEMSLA
EVQCHLDKEGASNLVIDLIMNASSDRVFHESILLAIALLEGGNTTIQHSF
FCRLTEDKKSEKFFKVFYDRMKVAQQEIKATVTVNTSDLGNKKDDLEMSA
VITIMQPILRFLQLLCENHNRDLQNFLRCQNNKTNYNLVCETLQFLDCIC
GSTTGGLGLLGLYINEKNVALINQTLESLTEYCQGPCHENQNCIATHESN
GIDIITALILNDINPLGKKRMDLVLELKNNASKLLLAIMESRHDSENAER
ILYNMRPKELVEVIKKAYMQGEVEFEDGENGEDGAASPRNVGHNIYILAH
QLARHNKELQTMLKPGGQVDGDEALEFYAKHTAQIEIVRLDRTMEQIVFP
VPSICEFLTKESKLRIYYTTERDEQGSKINDFFLRSEDLFNEMNWQKKLR
AQPVLYWCARNMSFWSSISFNLAVLMNLLVAFFYPFKGVRGGTLEPHWSG
LLWTAMLISLAIVIALPKPHGIRALIASTILRLIFSVGLQPTLFLLGAFN
VCNKIIFLMSFVGNCGTFTRGYRAMVLDVEFLYHLLYLLICAMGLFVHEF
FYSLLLFDLVYREETLLNVIKSVTRNGRPIILTAALALILVYLFSIVGYL
FFKDDFILEVDRLPNETAEQDKEHTCETLLMCIVTVLSHGLRSGGGVGDV
LRKPSKEEPLFAARVIYDLLFFFMVIIIVLNLIFGVIIDTFADLRSEKQK
KEEILKTTCFICGLERDKFDNKTVTFEEHIKEEHNMWHYLCFIVLVKVKD
STEYTGPESYVAEMIRERNLDWFPRMRAMSLVSSDSEGEQNELRNLQEKL
ESTMKLVTNLSGQLSELKDQMTEQRKQKQRIGLLGHPPH
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
8ear Chain A Residue 2802 [
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Receptor-Ligand Complex Structure
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PDB
8ear
Conformational motions and ligand-binding underlying gating and regulation in IP 3 R channel.
Resolution
3.5 Å
Binding residue
(original residue number in PDB)
K2224 C2611 F2612 I2632 M2638 W2639
Binding residue
(residue number reindexed from 1)
K1913 C2259 F2260 I2280 M2286 W2287
Annotation score
1
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:8ear
,
PDBe:8ear
,
PDBj:8ear
PDBsum
8ear
PubMed
36376291
UniProt
P29994
|ITPR1_RAT Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (Gene Name=Itpr1)
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