Structure of PDB 4aqk Chain A Binding Site BS01

Receptor Information
>4aqk Chain A (length=414) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNSVL
TSDEQHLWRENNELISSPNKEVLEQRYVQNVIIPLLGPKHVDAGVRVSVS
KEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFSQGGGDCIS
VEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYIEISEESEYDP
LDLFSGSKERVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEI
GYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLD
IEGAIHCYYDIINQPCPICREGRPLEAELSLHALPLDESLKIVKEYLIAA
TAKDCSIMISFQSRDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLD
KKIISFYNRKQKAE
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 chain4aqk Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aqk Expression, Purification, Crystallization and Preliminary X-Ray Diffraction Analysis of the Apo Form of Insp5 2-K from Arabidopsis Thaliana.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G20 A21 R130 K170 K200 N238 D368 D407 K411 R415 Y419 E437
Binding residue
(residue number reindexed from 1)		G20 A21 R119 K156 K186 N224 D354 D384 K388 R392 Y396 E414
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:4aqk, PDBe:4aqk, PDBj:4aqk
PDBsum4aqk
PubMed22684075
UniProtQ93YN9|IPPK_ARATH Inositol-pentakisphosphate 2-kinase (Gene Name=IPK1)

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