Structure of PDB 3t8s Chain B Binding Site BS01

Receptor Information
>3t8s Chain B (length=482) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFLHIGDICSLYAEGSTNGFISTLGLVDDRCVVQPEAGDLNNPPKKFRDC
LFKLCPMNRYSAQKQFWKTTDAVLLNKLHHAADLEKKQNETENRKLLGTV
IQYGNVIQLLHLKSNKYLTVNKRLPALLEKNAMRVTLDEAGNEGSWFYIQ
PFYKLRSIGDSVVIGDKVVLNPVNAGQPLHASSHQLVDNPGCNEVNSVNC
NTSWKIVLFMKWSDNKDDILKGGDVVRLFHAEQEKFLTCDEHRKKQHVFL
RTTSATSSKALWEVEVVQHDPWNSLFRFKHLATGHYLAAEVDYSLVSVPE
GNDISSIFELDPLVPRNSYVRLRHLCTNTWVHSTNIPIDKEEEKPVMLKI
GTSPLKEDKEAFAIVPVSPAEVRDLDFANDASKVLGSIAGKLEKGTITQN
ERRSVTKLLEDLVYFVTGEVVFSKPNRERQKLMREQNILKQIFKLLQAPP
FRHICRLCYRVLRHSQQDYRKNQEYIAKQFGF
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 chain3t8s Chain B Residue 603 [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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PDB3t8s Apo and InsP(3)-bound crystal structures of the ligand-binding domain of an InsP(3) receptor.
Resolution3.77 Å
Binding residue
(original residue number in PDB)		R265 T267 Y567 R568
Binding residue
(residue number reindexed from 1)		R251 T253 Y469 R470
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.55,Kd=2.82nM
BindingDB: 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:3t8s, PDBe:3t8s, PDBj:3t8s
PDBsum3t8s
PubMed21892169
UniProtP29994|ITPR1_RAT Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (Gene Name=Itpr1)

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