Structure of PDB 5xa1 Chain B Binding Site BS01

Receptor Information
>5xa1 Chain B (length=1257) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFLHIGDICSLYAEGSTNGFISTLGLVDDRCVVQPEAGDLNNPPKKFRD
CLFKLCPMNRYSAQKQFWKASTTDAVLLNKLHHAADLEKKQNETENRKLL
GTVIQYGNVIQLLHLKSNKYLTVNKRLPALLEKNAMRVTLDEAGNEGSWF
YIQPFYKLRSIGDSVVIGDKVVLNPVNAGQPLHASSHQLVDNGCNEVNSV
NCNTSWKIVLFMKWSDNKDDILKGGDVVRLFHAEQEKFLTCDEHRKKQHV
FLRTTGRQSATSATSSKALWEVEVVQHDPCRWNSLFRFKHLATGHYLAAE
VMVYSLVSVPEGNDISSIFELDPVPRNSYVRLRHLCTNTWVHSTNIPIEE
EKPVMLKIGTSPLKEDKEAFAIVPVSPAEVRDLDFANDASKVLGSIAGKL
EKGTITQNERRSVTKLLEDLVYFVTGGTNSLEVVFSKPNRERQKLMREQN
ILKQIFKLLQAPFRHICRLCYRVLRHSQQDYRKNQEYIAKQFGFMQKQIG
YDVLAEDTITALLHNNRKLLEKHITAAEIDTFVSLVRKNREPRFLDYLSD
LCVSMNKSIPVTQELICKAVLNPTNADILIETKLVLSRFEFEGVSTGENA
LEAGEDEEEVWLFWRDSNKEIRSKSVRELAQDAKEGQKEDRDILSYYRYQ
LNLFARMCLDRQYLAINEISGQLDVDLILRCMSDENLPYDLRASFCRLML
HMHVDSKDEIKERFAQTMEFVEEYLRDVVCQRFPFSDKEKNKLTFEVVNL
ARNLIYFGFYNFSDLLRLTKILLAILDCVHPEKEDIMVMDTKLKIIEILQ
FILNVRLDYRISCLLCIFKREFDESNSQSSGALDFEHIEEQAEGIFGGSE
ENTPLDLDDHGGRTFLRVLLHLTMHDYPPLVSGALQLLFRHFSQRQEVLQ
AFKQVQLLVTSQDVDNYKQIKQDLDQLRSIVEKSELWVYVKEILIRLSKL
CVQESASVRKSRKQQQRLLRNMGAHAVVLELLQIPYEKAEDTKMQEIMRL
AHEFLQNFCAGNQQNQALLHKHINLFLNPGILEAVTMQHIFMNNFQLCSE
INERVVQHFVHCIETHGRNVQYIKFLQTIVKAEGKFIKKCQDMVMAELVN
SGEDVLVFYNDRASFQTLIQMMRSERDRMDENSPLMYHIHLVELLAVCTE
GKNVYTEIKCNSLLPLDDIVRVVTHEDCIPEVKIAYINFLNHCYVDTEVE
MKEIYTSNHMWKLFENFLVDICRACNNTSDRKHADSILEKYVTEIVMSIV
TTFFSSP
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 chain5xa1 Chain B Residue 3000 [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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PDB5xa1 IP3-mediated gating mechanism of the IP3 receptor revealed by mutagenesis and X-ray crystallography
Resolution6.204 Å
Binding residue
(original residue number in PDB)		R265 T267 G268 K508 Y567 R568 K569
Binding residue
(residue number reindexed from 1)		R253 T255 G256 K444 Y481 R482 K483
Annotation score1
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:5xa1, PDBe:5xa1, PDBj:5xa1
PDBsum5xa1
PubMed28416699
UniProtP11881|ITPR1_MOUSE Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (Gene Name=Itpr1)

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