Structure of PDB 3nt4 Chain A Binding Site BS02

Receptor Information
>3nt4 Chain A (length=337) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQL
NATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLA
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 chain3nt4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nt4 Structural investigation of myo-inositol dehydrogenase from Bacillus subtilis: implications for catalytic mechanism and inositol dehydrogenase subfamily classification.
Resolution2.5001 Å
Binding residue
(original residue number in PDB)		H155 H176 Y235 W272
Binding residue
(residue number reindexed from 1)		H155 H176 Y235 W272
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K97 H176
Catalytic site (residue number reindexed from 1) K97 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nt4, PDBe:3nt4, PDBj:3nt4
PDBsum3nt4
PubMed20809899
UniProtP26935|IOLG_BACSU Inositol 2-dehydrogenase/D-chiro-inositol 3-dehydrogenase (Gene Name=iolG)

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