Structure of PDB 7kir Chain A Binding Site BS01

Receptor Information
>7kir Chain A (length=326) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSDILQELLRVSEKAANIARACRQQETLFQLDFKTLAAVLVQEVIKENME
NKFPGLGKKIFGEESNELTNDLGEKIIMRLGPTEEETVALLSKVLNGNKL
ASEALAKVVHQDVFFSDPALDSVEINIPQDILGIWVDPIDSTYQYIKGSA
DITPNQGIFPSGLQCVTVLIGVYDIQTGVPLMGVINQPFVSQDLHTRRWK
GQCYWGLSYLGTNIHSLLPPVSVVISTSEKETRIFRAAGAGYKSLCVILG
LADIYIFSEDTTFKWDSCAAHAILRAMGGGMVDLKECLERPQLVYHVGNQ
WANKGGLIAYRSEKQLETFLSRLLQH
Ligand information
Ligand ID2IP
InChIInChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1
InChIKeyPELZSPZCXGTUMR-GTTIYYRPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O
CACTVS 3.341O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0[C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
ACDLabs 10.04O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O
FormulaC6 H14 O12 P2
NameD-MYO-INOSITOL-1,4-BISPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain7kir Chain A Residue 501 [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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PDB7kir A structural basis for lithium and substrate binding of an inositide phosphatase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D156 S157 T158 S268 K270 G290 A291 K294 T312
Binding residue
(residue number reindexed from 1)		D140 S141 T142 S228 K230 G239 A240 K243 T261
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.57: inositol-1,4-bisphosphate 1-phosphatase.
Gene Ontology
Molecular Function
GO:0004441 inositol-1,4-bisphosphate 1-phosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0052829 inositol-1,3,4-trisphosphate 1-phosphatase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kir, PDBe:7kir, PDBj:7kir
PDBsum7kir
PubMed33172890
UniProtP21327|INPP_BOVIN Inositol polyphosphate 1-phosphatase (Gene Name=INPP1)

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