Structure of PDB 8e1h Chain A Binding Site BS02

Receptor Information
>8e1h Chain A (length=332) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRNVVGICAMDAKARSKPCRNILNRIIAEGEFEAIVFGDNMILDEAVENW
PACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNIL
DAIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDE
DTLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSS
DYDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVD
GIVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSY
VIDVNGWSFVKDNNDYYDNAARILKQMFHVAE
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 chain8e1h 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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PDB8e1h Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K43 R223 K224 R274 R285 K341
Binding residue
(residue number reindexed from 1)		K13 R193 K194 R244 R255 K311
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:8e1h, PDBe:8e1h, PDBj:8e1h
PDBsum8e1h
PubMed36468882
UniProtO74429|VIP1_SCHPO Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase (Gene Name=asp1)

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