Structure of PDB 8e1j Chain A Binding Site BS01

Receptor Information
>8e1j Chain A (length=325) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENWP
ACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILD
AIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDED
TLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSD
YDPDLCAPRTEGSFIYEEFMDVKVYTVGPHYSHAETRKSPVVDGIVRRNP
HGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYVIDVNGW
SFVKDNNDYYDNAARILKQMFHVAE
Ligand information
Ligand IDI8P
InChIInChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(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-/m1/s1
InChIKeyHHQOOERQSFJGEP-SLWYWOEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1(C(C(C(C(C1OP(=O)(O)O)OP(=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
ACDLabs 12.01O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(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)OP(=O)(O)O)OP(=O)(O)O)OP(=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[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
CACTVS 3.370O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
FormulaC6 H20 O30 P8
Name(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)];
1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphosphate
ChEMBL
DrugBank
ZINCZINC000096085264
PDB chain8e1j Chain A Residue 401 [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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PDB8e1j Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		K43 R223 K224 R274 R285 K290 R293 K341
Binding residue
(residue number reindexed from 1)		K12 R192 K193 R237 R248 K253 R256 K304
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:8e1j, PDBe:8e1j, PDBj:8e1j
PDBsum8e1j
PubMed36468882
UniProtO74429|VIP1_SCHPO Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase (Gene Name=asp1)

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