Structure of PDB 3udt Chain B Binding Site BS01

Receptor Information
>3udt Chain B (length=385) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRVLTSDEQH
LWRENNELISSPNKEVLEQRYVQNVIIPLLGPKHVDAGVRVSVSKEFLEC
VDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFDCISVEIKPKCGFLP
TSRFIGKENILKTSVSRFKMHQLLKLEYIEISEESEYDPLDLFSGSKERV
LEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGF
IQSRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHCYYDIINQP
CPICSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSDYVSPTNQTFDY
KVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKA
Ligand information
Ligand ID5MY
InChIInChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+
InChIKeyCTPQAXVNYGZUAJ-KXXVROSKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1([C@H]([C@@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.352O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
ACDLabs 10.04O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
OpenEye OEToolkits 1.6.1C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.352O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
FormulaC6 H17 O21 P5
NameMYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000100015963
PDB chain3udt Chain B Residue 911 [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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PDB3udt Inositol phosphate-induced stabilization of inositol 1,3,4,5,6-pentakisphosphate 2-kinase and its role in substrate specificity.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G20 R45 R130 K168 K170 K200 N238 D368 K411 R415 Y419
Binding residue
(residue number reindexed from 1)		G16 R41 R113 K143 K145 K175 N213 D329 K360 R364 Y368
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.158: inositol-pentakisphosphate 2-kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0032942 inositol-1,4,5,6-tetrakisphosphate 2-kinase activity
GO:0035299 inositol-1,3,4,5,6-pentakisphosphate 2-kinase activity
GO:0046872 metal ion binding
GO:0102731 inositol-1,3,4,6-tetrakisphosphate 2-kinase activity
Biological Process
GO:0010264 myo-inositol hexakisphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0030643 intracellular phosphate ion homeostasis
GO:0042742 defense response to bacterium
GO:0048527 lateral root development
GO:0050832 defense response to fungus
GO:0051607 defense response to virus
GO:0055062 phosphate ion homeostasis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3udt, PDBe:3udt, PDBj:3udt
PDBsum3udt
PubMed22362712
UniProtQ93YN9|IPPK_ARATH Inositol-pentakisphosphate 2-kinase (Gene Name=IPK1)

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