Structure of PDB 5a7j Chain B Binding Site BS01

Receptor Information
>5a7j Chain B (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTYIQNFRFFAGTYNVNGQSPKECLRLWLSNGIQAPDVYCVGFQELDLS
KEAFFFHDTPKEEEWFKAVSEGLHPDAKYAKVKLIRLVGIMLLLYVKQEH
AAYISEVEAETVGTGIMGRMGNKGGVAIRFQFHNTSICVVNSHLAAHIEE
YERRNQDYKDICSRMQFCQPDPSLPPLTISNHDVILWLGDLNYRIEELDV
EKVKKLIEEKDFQMLYAYDQLKIQVAAKTVFEGFTEGELTFQPTYKYDTG
SDDWDTSEKCRAPAWCDRILWKGKNITQLSYQSHMALKTSDHKPVSSVFD
IGVRVVAHH
Ligand information
Ligand IDK2Y
InChIInChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-4(20-24(10,11)12)6(22-26(16,17)18)2-5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyOFSQKFMVBPORNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
FormulaC6 H10 O16 P4
Name(2,4,5-triphosphonooxyphenyl) dihydrogen phosphate
ChEMBLCHEMBL4538474
DrugBank
ZINCZINC000584905569
PDB chain5a7j Chain B Residue 1570 [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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PDB5a7j Crystal Structures of Type-II Inositol Polyphosphate 5-Phosphatase Inpp5B with Synthetic Inositol Polyphosphate Surrogates Reveal New Mechanistic Insights for the Inositol 5-Phosphatase Family.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M258 H565 H566
Binding residue
(residue number reindexed from 1)		M1 H308 H309
Annotation score1
Binding affinityBindingDB: IC50=6300nM
Enzymatic activity
Enzyme Commision number 3.1.3.36: phosphoinositide 5-phosphatase.
Gene Ontology
Molecular Function
GO:0016791 phosphatase activity
GO:0052745 inositol phosphate phosphatase activity
Biological Process
GO:0046856 phosphatidylinositol dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5a7j, PDBe:5a7j, PDBj:5a7j
PDBsum5a7j
PubMed26854536
UniProtP32019|I5P2_HUMAN Type II inositol 1,4,5-trisphosphate 5-phosphatase (Gene Name=INPP5B)

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