Structure of PDB 1e1f Chain A Binding Site BS01

Receptor Information
>1e1f Chain A (length=490) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHP
ERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKE
GGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSH
KSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCS
PGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFD
VMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLP
FFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQE
VNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGD
VDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLD
NFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTA
Ligand information
Ligand IDPSG
InChIInChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyIXFOBQXJWRLXMD-ZIQFBCGOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH]1O[CH](Sc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04[O-][N+](=O)c2ccc(SC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])SC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
FormulaC12 H15 N O7 S
Name4-nitrophenyl 1-thio-beta-D-glucopyranoside;
PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE;
4-nitrophenyl 1-thio-beta-D-glucoside;
4-nitrophenyl 1-thio-D-glucoside;
4-nitrophenyl 1-thio-glucoside
ChEMBLCHEMBL1235458
DrugBankDB08430
ZINCZINC000013520501
PDB chain1e1f Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e1f Crystal Structure of a Monocotyledon (Maize Zmglu1) Beta-Glucosidase and a Model of its Complex with P-Nitrophenyl Beta-D-Thioglucoside
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q38 E191 F198 W378 E406 W457 E464 Y473
Binding residue
(residue number reindexed from 1)		Q27 E180 F187 W367 E395 W446 E453 Y462
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R96 H142 E191 T194 N331 Y333 E406
Catalytic site (residue number reindexed from 1) R85 H131 E180 T183 N320 Y322 E395
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:1e1f, PDBe:1e1f, PDBj:1e1f
PDBsum1e1f
PubMed11171077
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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