Structure of PDB 8e1t Chain B Binding Site BS01

Receptor Information
>8e1t Chain B (length=315) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENWPA
CDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILDA
IRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDEDT
LSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSDY
DPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPRFITN
LSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGWSFVKDNNDYY
DNAARILKQMFHVAE
Ligand information
Ligand IDI7P
InChIInChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+
InChIKeyUPHPWXPNZIOZJL-KXXVROSKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
CACTVS 3.370O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.2C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.2[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.370O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H19 O27 P7
Name(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate;
1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate
ChEMBLCHEMBL1241856
DrugBank
ZINCZINC000085552707
PDB chain8e1t Chain A Residue 402 [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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PDB8e1t Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		K47 N54
Binding residue
(residue number reindexed from 1)		K15 N22
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.24: diphosphoinositol-pentakisphosphate 1-kinase.
Gene Ontology
Molecular Function
GO:0000829 diphosphoinositol pentakisphosphate kinase activity

View graph for
Molecular Function
External links
PDB RCSB:8e1t, PDBe:8e1t, PDBj:8e1t
PDBsum8e1t
PubMed36468882
UniProtO74429|VIP1_SCHPO Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase (Gene Name=asp1)

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