Structure of PDB 2xal Chain B Binding Site BS01

Receptor Information
>2xal Chain B (length=425) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKA
IKNVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVQNVIIPLLGPKHVD
AGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFD
CISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYIEISEESE
YDPLDLFSGSKERVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTS
PEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLD
KLDIEGAIHCYYDIINQPCPICKEGRPLEAELSLHALPLDESLKIVKEYL
IAATAKDCSIMISFQSRNASEPSGDYVSLKPTNQTFDYKVHFIDLSLKPL
KRMESYYKLDKKIISFYNRKQKAEN
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[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
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[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
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain2xal Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xal Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase is a Distant Ipk Member with a Singular Inositide Binding Site for Axial 2-Oh Recognition.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G19 G20 R45 R130 K168 K170 N238 D368 D407 K411 R415 Y419
Binding residue
(residue number reindexed from 1)		G19 G20 R45 R127 K157 K159 N227 D357 D394 K398 R402 Y406
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:2xal, PDBe:2xal, PDBj:2xal
PDBsum2xal
PubMed20453199
UniProtQ93YN9|IPPK_ARATH Inositol-pentakisphosphate 2-kinase (Gene Name=IPK1)

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