Structure of PDB 3aiq Chain A Binding Site BS01

Receptor Information
>3aiq Chain A (length=491) Species: 4565 (Triticum aestivum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHF
CHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILP
DGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLN
RQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCS
PGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAF
DVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRL
PMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASS
ETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIA
DVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNF
EWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKP
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 chain3aiq Chain A Residue 4134 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aiq Active-site architecture of benzoxazinone-glucoside beta-D-glucosidases in Triticeae
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E191 F198 W379 E462
Binding residue
(residue number reindexed from 1)		E180 F187 W368 E451
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E45 C62 R101 H145 D166 D167 A172 E191 T194 N332 Y334 E407
Catalytic site (residue number reindexed from 1) E34 C51 R90 H134 D155 D156 A161 E180 T183 N321 Y323 E396
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:0016798 hydrolase activity, acting on glycosyl bonds
GO:0102726 DIMBOA glucoside beta-D-glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
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:3aiq, PDBe:3aiq, PDBj:3aiq
PDBsum3aiq
PubMed21421370
UniProtQ1XH05|HGL1B_WHEAT 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1b, chloroplastic (Gene Name=GLU1B)

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