Structure of PDB 1w9d Chain M Binding Site BS01

Receptor Information
>1w9d 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 IDSEH
InChIInChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
InChIKeyVZFUNHITNWTQFU-KHPPLWFESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCSC(Cc1ccccc1)=NO[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)O\N=C(/SCC)Cc1ccccc1
OpenEye OEToolkits 1.5.0CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1
OpenEye OEToolkits 1.5.0CCSC(=NOS(=O)(=O)O)Cc1ccccc1
CACTVS 3.341CCS\C(Cc1ccccc1)=N/O[S](O)(=O)=O
FormulaC10 H13 N O4 S2
NameS-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE;
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
ChEMBL
DrugBankDB04779
ZINCZINC000012504511
PDB chain1w9d Chain M Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w9d The Glucosinolate-Myrosinase System. New Insights Into Enzyme-Substrate Interactions by Use of Simplified Inhibitors
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q187 S190 I257 R259 Y330 F331
Binding residue
(residue number reindexed from 1)		Q185 S188 I255 R257 Y328 F329
Annotation score1
Binding affinityMOAD: ic50=0.58mM
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:1w9d, PDBe:1w9d, PDBj:1w9d
PDBsum1w9d
PubMed15889170
UniProtP29736|MYRA_SINAL Myrosinase MA1

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