Structure of PDB 3ntr Chain B Binding Site BS02

Receptor Information
>3ntr Chain B (length=337) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQL
NATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEVPLA
TTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLM
IHCAHRNPTVGDNYTTDMAVVDTLVHEIDVLHWLVNDDYESVQVIYPKKS
KNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKL
PEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGP
TAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQ
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 chain3ntr Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ntr Structural investigation of myo-inositol dehydrogenase from Bacillus subtilis: implications for catalytic mechanism and inositol dehydrogenase subfamily classification.
Resolution2.6503 Å
Binding residue
(original residue number in PDB)		N157 T173
Binding residue
(residue number reindexed from 1)		N157 T173
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) V97 H176
Catalytic site (residue number reindexed from 1) V97 H176
Enzyme Commision number 1.1.1.18: inositol 2-dehydrogenase.
1.1.1.369: D-chiro-inositol 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050112 inositol 2-dehydrogenase (NAD+) activity
Biological Process
GO:0019310 inositol catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ntr, PDBe:3ntr, PDBj:3ntr
PDBsum3ntr
PubMed20809899
UniProtP26935|IOLG_BACSU Inositol 2-dehydrogenase/D-chiro-inositol 3-dehydrogenase (Gene Name=iolG)

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