Structure of PDB 4xf6 Chain A Binding Site BS03

Receptor Information
>4xf6 Chain A (length=273) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNL
PEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELP
DGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQ
PIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGR
EYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLK
NRSVDFSMDDVNELAMKVEVKRV
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain4xf6 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xf6 Crystal Structure and Product Analysis of an Archaeal myo-Inositol Kinase Reveal Substrate Recognition Mode and 3-OH Phosphorylation
Resolution2.08 Å
Binding residue
(original residue number in PDB)		D12 G25 G26 Y30 Y75 V112 Q136 R140 D219
Binding residue
(residue number reindexed from 1)		D12 G25 G26 Y30 Y75 V112 Q136 R140 D219
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.64: inositol 3-kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4xf6, PDBe:4xf6, PDBj:4xf6
PDBsum4xf6
PubMed25972008
UniProtQ5JDA3

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