Structure of PDB 8ppj Chain B Binding Site BS01

Receptor Information
>8ppj Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMSWGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVE
RDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMY
KKMLAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQ
VLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVH
DHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGI
LASLAER
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8ppj Chain B 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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PDB8ppj Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H185 F198 K209 Q249 D250 L251 K336 L401 I415 D416
Binding residue
(residue number reindexed from 1)		H3 F9 K20 Q60 D61 L62 K132 L197 I211 D212
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.127: inositol-trisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0032958 inositol phosphate biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ppj, PDBe:8ppj, PDBj:8ppj
PDBsum8ppj
PubMed38374076
UniProtP23677|IP3KA_HUMAN Inositol-trisphosphate 3-kinase A (Gene Name=ITPKA)

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