Structure of PDB 3bxd Chain A Binding Site BS03

Receptor Information
>3bxd Chain A (length=258) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRNYTSGPLLDRVFTTYKLMHTHQTVDFVSRKRIQYGSFSYKKMTIMEAV
GMLDDLVDESDPDVDFPNSFHAFQTAEGIRKAHPDKDWFHLVGLLHDLGK
IMALWGEPQWAVVGDTFPVGCRPQASVVFCDSTFQDNPDLQDPRYSTELG
MYQPHCGLENVLMSWGHDEYLYQMMKFNKFSLPSEAFYMIRFHSFYPWHT
GGDYRQLCSQQDLDMLPWVQEFNKFDLYTKCPDLPDVESLRPYYQGLIDK
YCPGTLSW
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 chain3bxd 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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PDB3bxd Structural and biophysical characterization of human myo-inositol oxygenase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D85 S87 D88 D124 K127 G141 D142 H194 H220 S221 Y223
Binding residue
(residue number reindexed from 1)		D58 S60 D61 D97 K100 G114 D115 H167 H193 S194 Y196
Annotation score5
Binding affinityMOAD: Ki=62uM
Enzymatic activity
Enzyme Commision number 1.13.99.1: inositol oxygenase.
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0046872 metal ion binding
GO:0050113 inositol oxygenase activity
Biological Process
GO:0019310 inositol catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0016234 inclusion body

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3bxd, PDBe:3bxd, PDBj:3bxd
PDBsum3bxd
PubMed18364358
UniProtQ9QXN5|MIOX_MOUSE Inositol oxygenase (Gene Name=Miox)

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