Structure of PDB 7pup Chain A Binding Site BS01

Receptor Information
>7pup Chain A (length=479) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPMKGVLLDESVLFSPESEDPSLRESVPSLLRLLRYSMIRTGISYGLDLP
ENKVDLLRKTAAEYSINCLPLETSLTSVTFGDTLKAWYSDGSILYVASSR
KEEILRELSPSQLVVLLEGDSLEDPNIIHIHSLEELPMTICCINKKAMGD
GAAIVAYIMKPSRVEDFAKRGALPMYPTSCGLIFLPLMFEFPLASQLKHA
DIIFHKATDEILSIELNCSDSKSSVAVTFSTGMEKLKKYMEDQNACAIVD
PIRNIYPVVDRLKMQHILLGLEGLGAAGRKIRGACFLKIDSYDEPDLAQN
LSRAGLSLPCIVKPQVACGVADAHSMAIVFRVEDFKNLNTPVPAIIQEYV
DHSSRIFKFYVLGETIFHAVKKSIPSSSSLRKSAEENGLKPILFDSLKSL
PVDSANVSEIDLELVTEAATWLRKKLDLTIFGFDVVIQEGTGDHVIVDLN
YLPSFKEVPDNIAVPAFWEAIRNRFDQHV
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 chain7pup Chain A 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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PDB7pup A haloalkanoic acid halogenase fold in a diversified inositol tris/tetrakisphosphate kinase family reveals the prokaryotic origins of InsP6 synthesis
Resolution1.91 Å
Binding residue
(original residue number in PDB)		R263 K315 H326 M328 Q349 Y351 V352 H354 I358 S375 I376 S398 V452 D453
Binding residue
(residue number reindexed from 1)		R261 K313 H324 M326 Q347 Y349 V350 H352 I356 S373 I374 S396 V447 D448
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.159: inositol-1,3,4-trisphosphate 5/6-kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
GO:0047325 inositol-3,4,5,6-tetrakisphosphate 1-kinase activity
GO:0052725 inositol-1,3,4-trisphosphate 6-kinase activity
GO:0052726 inositol-1,3,4-trisphosphate 5-kinase activity
Biological Process
GO:0010264 myo-inositol hexakisphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0032957 inositol trisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pup, PDBe:7pup, PDBj:7pup
PDBsum7pup
PubMed36896917
UniProtO80568|ITPK4_ARATH Inositol 1,3,4-trisphosphate 5/6-kinase 4 (Gene Name=ITPK4)

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