Structure of PDB 1e56 Chain B Binding Site BS02

Receptor Information
>1e56 Chain B (length=489) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPE
RILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEG
GINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHK
SIVEDYTYFAKVCFDNFGDKVKNWLTFNDPQTFTSFSYGTGVFAPGRCSP
GLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDV
MGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPF
FKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEV
NGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDV
DTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDN
FEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTA
Ligand information
Ligand IDHBO
InChIInChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1
InChIKeyGDNZNIJPBQATCZ-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)O[C@H](C(=O)N2O)O
ACDLabs 10.04O=C1N(O)c2c(OC1O)cc(OC)cc2
CACTVS 3.341COc1ccc2N(O)C(=O)[C@H](O)Oc2c1
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OC(C(=O)N2O)O
CACTVS 3.341COc1ccc2N(O)C(=O)[CH](O)Oc2c1
FormulaC9 H9 N O5
Name2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE
ChEMBL
DrugBankDB02185
ZINCZINC000002018620
PDB chain1e56 Chain B Residue 514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e56 The Mechanism of Substrate (Aglycone) Specificity in Beta -Glucosidases is Revealed by Crystal Structures of Mutant Maize Beta -Glucosidase- Dimboa, -Dimboaglc, and -Dhurrin Complexes
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T194 F198 D261 F466
Binding residue
(residue number reindexed from 1)		T182 F186 D249 F454
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R96 H142 D191 T194 N331 Y333 E406
Catalytic site (residue number reindexed from 1) R84 H130 D179 T182 N319 Y321 E394
Enzyme Commision number 3.2.1.182: 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase.
3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0015923 mannosidase activity
GO:0015925 galactosidase activity
GO:0015928 fucosidase activity
GO:0016162 cellulose 1,4-beta-cellobiosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0097599 xylanase activity
GO:0102726 DIMBOA glucoside beta-D-glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009736 cytokinin-activated signaling pathway
Cellular Component
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e56, PDBe:1e56, PDBj:1e56
PDBsum1e56
PubMed11106394
UniProtP49235|HGGL1_MAIZE 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1, chloroplastic (Gene Name=GLU1)

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