Structure of PDB 3aiv Chain A Binding Site BS01

Receptor Information
>3aiv Chain A (length=486) Species: 4550 (Secale cereale) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCH
TYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNG
TGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQ
IVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPG
LDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDV
MGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPM
FTKEEQEKLASSCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSET
TGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADV
EGDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEW
GSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSV
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 chain3aiv Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aiv Active-site architecture of benzoxazinone-glucoside beta-D-glucosidases in Triticeae
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E191 F198 W379 E462
Binding residue
(residue number reindexed from 1)		E178 F185 W366 E449
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E45 C62 R101 H145 N166 D167 A172 E191 T194 N332 Y334 E407
Catalytic site (residue number reindexed from 1) E32 C49 R88 H132 N153 D154 A159 E178 T181 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: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:3aiv, PDBe:3aiv, PDBj:3aiv
PDBsum3aiv
PubMed21421370
UniProtQ9FYS3|HGGL_SECCE 4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase, chloroplastic

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