Structure of PDB 1e6s Chain M Binding Site BS01

Receptor Information
>1e6s Chain M (length=499) Species: 3728 (Sinapis alba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWD
GFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSR
IIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEY
EGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDA
PGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKI
GPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDT
VGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMD
AGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYN
PLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVK
GYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP
Ligand information
Ligand IDGOX
InChIInChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1
InChIKeyVBXHGXTYZGYTQG-SQOUGZDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C(C1C(C(C(C(=NO)N1)O)O)O)O
OpenEye OEToolkits 1.7.5C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O)O
CACTVS 3.385OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(=N\O)\NC1CO
FormulaC6 H12 N2 O5
Name(2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL;
D-GLUCONHYDROXIMO-1,5-LACTAM
ChEMBLCHEMBL1213470
DrugBankDB02376
ZINC
PDB chain1e6s Chain M Residue 921 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e6s High Resolution X-Ray Crystallography Shows that Ascorbate is a Cofactor for Myrosinase and Substitutes for the Function of the Catalytic Base
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Q39 H141 Q187 Y330 E409 W457 E464 F465 F473
Binding residue
(residue number reindexed from 1)		Q37 H139 Q185 Y328 E407 W455 E462 F463 F471
Annotation score1
Binding affinityMOAD: Ki=0.6mM
PDBbind-CN: -logKd/Ki=3.22,Ki=0.6mM
Enzymatic activity
Enzyme Commision number 3.2.1.147: thioglucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0019137 thioglucosidase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009651 response to salt stress
GO:0019762 glucosinolate catabolic process
Cellular Component
GO:0005773 vacuole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e6s, PDBe:1e6s, PDBj:1e6s
PDBsum1e6s
PubMed10978344
UniProtP29736|MYRA_SINAL Myrosinase MA1

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