Structure of PDB 5a7i Chain A Binding Site BS01

Receptor Information
>5a7i Chain A (length=313) 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
IGVRVVAHHHHHH
Ligand information
Ligand IDB6K
InChIInChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
InChIKeyXJTGIQJLTGTMQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)c2cc(c(c(c2)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
FormulaC12 H16 O24 P6
NameBiphenyl 3,3',4,4',5,5'-hexakisphosphate
ChEMBLCHEMBL5087243
DrugBank
ZINCZINC000584905521
PDB chain5a7i Chain A Residue 1572 [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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PDB5a7i 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.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		M258 H565 H566 H567 H568 H569 H570
Binding residue
(residue number reindexed from 1)		M1 H308 H309 H310 H311 H312 H313
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.26,IC50=5.5uM
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:5a7i, PDBe:5a7i, PDBj:5a7i
PDBsum5a7i
PubMed26854536
UniProtP32019|I5P2_HUMAN Type II inositol 1,4,5-trisphosphate 5-phosphatase (Gene Name=INPP5B)

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