Structure of PDB 3uj0 Chain B Binding Site BS01

Receptor Information
>3uj0 Chain B (length=502) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFLHIGDIASLYAEGSTNGFISTLGLVDDRAVVQPEAGDLNNPPKKFRD
ALFKLAPMNRYSAQKQFWKASTTDAVLLNKLHHAADLEKKQNETENRKLL
GTVIQYGNVIQLLHLKSNKYLTVNKRLPALLEKNAMRVTLDEAGNEGSWF
YIQPFYKLRSIGDSVVIGDKVVLNPVNAGQPLHASSHQLVDNGANEVNSV
NANTSWKIVLFMKWSDNKDDILKGGDVVRLFHAEQEKFLTADEHRKKQHV
FLRTTGRQSATSATSSKALWEVEVVQHDPARWNSLFRFKHLATGHYLAAE
VMVYSLVSVPEGNDISSIFELDPVPRNSYVRLRHLATNTWVHSTNIPIKE
EEKPVMLKIGTSPLKEDKEAFAIVPVSPAEVRDLDFANDASKVLGSIAGK
LEKGTITQNERRSVTKLLEDLVYFVTGGTNSLEVVFSKPNRERQKLMREQ
NILKQIFKLLQAPFPFRHIARLAYRVLRHSQQDYRKNQEYIAKQFGFMQK
QI
Ligand information
Ligand IDI3P
InChIInChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
InChIKeyMMWCIQZXVOZEGG-XJTPDSDZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
FormulaC6 H15 O15 P3
NameD-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
ChEMBLCHEMBL279107
DrugBankDB03401
ZINCZINC000004095598
PDB chain3uj0 Chain B Residue 1000 [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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PDB3uj0 Structural and functional conservation of key domains in InsP3 and ryanodine receptors.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		R265 T267 G268 R269 Y567 K569
Binding residue
(residue number reindexed from 1)		R253 T255 G256 R257 Y484 K486
Annotation score1
Binding affinityBindingDB: Kd=8.7nM,EC50=209nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005220 inositol 1,4,5-trisphosphate-gated calcium channel activity
GO:0005262 calcium channel activity
GO:0070679 inositol 1,4,5 trisphosphate binding
Biological Process
GO:0006816 calcium ion transport
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uj0, PDBe:3uj0, PDBj:3uj0
PDBsum3uj0
PubMed22286060
UniProtP29994|ITPR1_RAT Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (Gene Name=Itpr1)

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