Structure of PDB 4axe Chain A Binding Site BS01

Receptor Information
>4axe Chain A (length=428) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKA
IKNSNGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVQNVIIPLLGPK
HVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHS
LFSQGITGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLE
YIEISEESEYDPLDLFSGSKERVLEAIKALYSTPQNNFRVFLNGSLILGG
SGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLD
RLLEIQKLDKLDIEGAIHCYYDIINQPCPICRPLEAELSLHALPLDESLK
IVKEYLIAATAKDCSIMISFQSRNAWDSEPGDYVSLKPTNQTFDYKVHFI
DLSLKPLKRMESYYKLDKKIISFYNRKQ
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 chain4axe Chain A Residue 1435 [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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PDB4axe Conformational Changes Undergone by Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase Upon Substrate Binding: The Role of N-Lobe and Enantiomeric Substrate Preference
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E18 G19 A21 N22 V24 R40 N147 D148 H149 E166 M372 I406 D407
Binding residue
(residue number reindexed from 1)		E18 G19 A21 N22 V24 R40 N147 D148 H149 E164 M367 I400 D401
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
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Cellular Component
External links
PDB RCSB:4axe, PDBe:4axe, PDBj:4axe
PDBsum4axe
PubMed22745128
UniProtQ93YN9|IPPK_ARATH Inositol-pentakisphosphate 2-kinase (Gene Name=IPK1)

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