Structure of PDB 6fl8 Chain A Binding Site BS01

Receptor Information
>6fl8 Chain A (length=429) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLFQGPMEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQK
ARRKNSNGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVQNVIIPLLG
PKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILND
HSLFSQSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKL
EYIEISEESEYDPLDLFSGSKERVLEAIKALYSTPQNNFRVFLNGSLILG
GSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVL
DRLLEIQKLDKLDIEGAIHCYYDIINQPCPICKELSLHALPLDESLKIVK
EYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDL
SLKPLKRMESYYKLDKKIISFYNRKQKAE
Ligand information
Ligand IDTIY
InChIInChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
InChIKeyWDGFFVCWBZVLCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1c(O)c(O)c(O)cc1C=CC=C2O
OpenEye OEToolkits 1.7.6c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O
CACTVS 3.370OC1=CC=Cc2cc(O)c(O)c(O)c2C1=O
FormulaC11 H8 O5
Name2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one;
Purpurogallin
ChEMBLCHEMBL66953
DrugBank
ZINCZINC000013132551
PDB chain6fl8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fl8 A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G20 K168 K170 K200 N238 D368
Binding residue
(residue number reindexed from 1)		G27 K167 K169 K199 N237 D360
Annotation score1
Binding affinityMOAD: Ki=1.08uM
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:6fl8, PDBe:6fl8, PDBj:6fl8
PDBsum6fl8
PubMed30160967
UniProtQ93YN9|IPPK_ARATH Inositol-pentakisphosphate 2-kinase (Gene Name=IPK1)

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