Structure of PDB 4ek7 Chain A Binding Site BS01

Receptor Information
>4ek7 Chain A (length=470) Species: 4060 (Rauvolfia serpentina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DATRISRSDFPADFIMGTGSSAYQIEGGARDGGRGPSIWDTFTHRRPDMI
RGGTNGDVAVDSYHLYKEDVNILKNLGLDAYRFSISWSRVLPGGRLSGGV
NKEGINYYNNLIDGLLANGIKPFVTLFHWDVPQALEDEYGGFLSPRIVDD
FCEYAELCFWEFGDRVKHWMTLNQPWTFSVHGYATGLYAPGRGRSTGNPG
TEPYWVTHHLLLAHAAAVELYKNKFQRGQEGQIGISHATQWMEPWDENSA
SDVEAAARALDFMLGWFMEPITSGDYPKSMKKFVGSRLPKFSPEQSKMLK
GSYDFVGLNYYTASYVTNASNFSYNTDIHVTYETDRNGVPIGPQSGSDWL
LIYPEGIRKILVYTKKTYNVPLIYVTENGVDDVKNTNLTLSEARKDSMRL
KYLQDHIFNVRQAMNDGVNVKGYFAWSLLDNFEWGEGYGVRFGIIHIDYN
DNFARYPKDSAVWLMNSFHK
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain4ek7 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ek7 High speed X-ray analysis of plant enzymes at room temperature.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q36 Q186 Y347 E420 W469 E476 W477
Binding residue
(residue number reindexed from 1)		Q24 Q174 Y311 E377 W426 E433 W434
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R94 H140 Q186 T189 N345 Y347 E420
Catalytic site (residue number reindexed from 1) R82 H128 Q174 T177 N309 Y311 E377
Enzyme Commision number 2.4.1.219: vomilenine glucosyltransferase.
3.2.1.125: raucaffricine beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016740 transferase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0050247 raucaffricine beta-glucosidase activity
GO:0050506 vomilenine glucosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009820 alkaloid metabolic process
GO:0009821 alkaloid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ek7, PDBe:4ek7, PDBj:4ek7
PDBsum4ek7
PubMed22704651
UniProtQ9SPP9|RG1_RAUSE Raucaffricine-O-beta-D-glucosidase (Gene Name=RG)

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