Structure of PDB 4n54 Chain A Binding Site BS02

Receptor Information
>4n54 Chain A (length=340) Species: 543734 (Lacticaseibacillus casei BL23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIKIGIVGLGRLGKIHATNIATKIQHAKLQAATSVVPAELDWAKKELGV
EEVFEDFDDMVQHADIDAVFIVSPSGFHLQQIESALNAGKHVFSEKPIGL
DIEAIEHTQQVIAQHANLKFQLGFMRRFDDSYRYAKQLVDQGKIGDITLI
RSYSIDPAAGMASFVKFATSANSGGLFLDMSIHDIDVIRWFTGKEIDKVW
AIGLNRAYPVLDKAGELETGAALMQLEDKTMAILVAGRNAAHGYHVETEI
IGTKGMLRIAQVPEKNLVTVMNEEGIIRPTSQNFPERFAQAFLSEEQAFV
NSILNNQDVGITAEDGLQGTKAALALQEAFEKNDIVQVAS
Ligand information
Ligand ID2H3
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-CDRYSYESSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H12 O6
Name(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol;
scyllo-inositol
ChEMBLCHEMBL468154
DrugBankDB03106
ZINCZINC000100055570
PDB chain4n54 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n54 Crystal structure of scyllo-inositol dehydrogenase from Lactobacillus casei with bound cofactor NAD(H) and scyllo-inositol
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R15 K99 D159 D182 M183 H186 R241 Y247
Binding residue
(residue number reindexed from 1)		R12 K96 D156 D179 M180 H183 R238 Y244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K99 H186
Catalytic site (residue number reindexed from 1) K96 H183
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0006740 NADPH regeneration
Cellular Component
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:4n54, PDBe:4n54, PDBj:4n54
PDBsum4n54
PubMed
UniProtA0A0J9X1Y7

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