Structure of PDB 1e55 Chain A Binding Site BS02

Receptor Information
>1e55 Chain A (length=492) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHN
HPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGT
KEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDK
SHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNDPQTFTSFSYGTGVFAPGR
CSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLA
FDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARER
LPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYAS
QEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGI
GDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSL
LDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTA
Ligand information
Ligand IDDHR
InChIInChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
InChIKeyHOOOPXDSCKBLFG-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C#N)O)O
CACTVS 3.341O[CH](C#N)c1ccc(O)cc1
CACTVS 3.341O[C@H](C#N)c1ccc(O)cc1
ACDLabs 10.04N#CC(O)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H](C#N)O)O
FormulaC8 H7 N O2
Name(2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
ChEMBL
DrugBankDB03430
ZINCZINC000008100932
PDB chain1e55 Chain A Residue 514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1e55 The mechanism of substrate (aglycone) specificity in beta-glucosidases is revealed by crystal structures of mutant maize beta-glucosidase-DIMBOA, -DIMBOAGlc, and -dhurrin complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F198 F466
Binding residue
(residue number reindexed from 1)		F189 F457
Annotation score1
Binding affinityMOAD: Ki=76uM
PDBbind-CN: -logKd/Ki=4.12,Ki=76uM
Enzymatic activity
Catalytic site (original residue number in PDB) R96 H142 D191 T194 N331 Y333 E406
Catalytic site (residue number reindexed from 1) R87 H133 D182 T185 N322 Y324 E397
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:1e55, PDBe:1e55, PDBj:1e55
PDBsum1e55
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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