Structure of PDB 8e1i Chain A Binding Site BS02

Receptor Information
>8e1i Chain A (length=331) Species: 584653 (Schizosaccharomyces pombe/Puccinia graminis mixed DNA library) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNVVGICAMDAKARSAPCANILNRIIAEGEFEAIVFGDNMILDEAVENWP
ACDYLICFYSSGFPLKKAEKYVELRKPFCVNDVVFQELLWDRRLVLNILD
AIRVSTPQRLICSRDGGPKINKVLEEKLRRKFGIEITEVPTPEVKMLDED
TLSVDGKIIKKPYVEKPVYGEDHNIYIYFPKSVGGGGRKLFRKVANKSSD
YDPDLCAPRTEGSFIYEEFMNVDNAEDVKVYTVGPHYSHAETRKSPVVDG
IVRRNPHGKEIRFITNLSEEEKNMASKISIAFEQPVCGFDLLRVSGQSYV
IDVNGWSFVKDNNDYYDNAARILKQMFHVAE
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8e1i Chain A Residue 502 [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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PDB8e1i Structures of Fission Yeast Inositol Pyrophosphate Kinase Asp1 in Ligand-Free, Substrate-Bound, and Product-Bound States.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R123 V195 K197 H204 I206 L221 E248 F250 M251 D258 D321 L323 I332 D333
Binding residue
(residue number reindexed from 1)		R92 V164 K166 H173 I175 L190 E217 F219 M220 D227 D290 L292 I301 D302
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:8e1i, PDBe:8e1i, PDBj:8e1i
PDBsum8e1i
PubMed36468882
UniProtO74429|VIP1_SCHPO Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase (Gene Name=asp1)

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