Structure of PDB 3zj8 Chain B Binding Site BS01

Receptor Information
>3zj8 Chain B (length=467) Species: 4060 (Rauvolfia serpentina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHRRDFPQDFIFGAGGSAYQCEGAYNEGNRGPSIWDTFTQRSPAKISDGS
NGNQAINCYHMYKEDIKIMKQTGLESYRFSISWSRVLPGGRLAAGVNKDG
VKFYHDFIDELLANGIKPSVTLFHWDLPQALEDEYGGFLSHRIVDDFCEY
AEFCFWEFGDKIKYWTTFNEPHTFAVNGYALGEFAPGRGGKGDEGDPAIE
PYVVTHNILLAHKAAVEEYRNKFQKCQEGEIGIVLNSMWMEPLSDVQADI
DAQKRALDFMLGWFLEPLTTGDYPKSMRELVKGRLPKFSADDSEKLKGCY
DFIGMNYYTATYVTNAVKLSYETDDQVTKTFERNQKPIGHALYGGWQHVV
PWGLYKLLVYTKETYHVPVLYVTESGMVEENKTKILLSEARRDAERTDYH
QKHLASVRDAIDDGVNVKGYFVWSFFDNFEWNLGYICRYGIIHVDYKSFE
RYPKESAIWYKNFIAGK
Ligand information
Ligand IDLR1
InChIInChI=1S/C13H18BrNO4/c14-8-3-1-7(2-4-8)5-15-10-9(6-16)11(17)13(19)12(10)18/h1-4,9-13,15-19H,5-6H2/t9-,10+,11+,12-,13-/m0/s1
InChIKeyBSQKACVWQISROJ-QWQWKMKNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CN[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)Br
ACDLabs 12.01Brc1ccc(cc1)CNC2C(C(O)C(O)C2O)CO
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCc2ccc(Br)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC2C(C(C(C2O)O)O)CO)Br
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccc(Br)cc2
FormulaC13 H18 Br N O4
Name(1R,2S,3S,4R,5R)-4-[(4-bromophenyl)methylamino]-5-(hydroxymethyl)cyclopentane-1,2,3-triol
ChEMBL
DrugBank
ZINCZINC000098209126
PDB chain3zj8 Chain B Residue 1001 [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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PDB3zj8 Ligand Structures of Synthetic Deoxa-Pyranosylamines with Raucaffricine and Strictosidine Glucosidases Provide Structural Insights Into Their Binding and Inhibitory Behaviours.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		Q57 E207 T210 Y345 W388 E416 W465 E472 W473 Y481
Binding residue
(residue number reindexed from 1)		Q20 E170 T173 Y308 W346 E374 W423 E430 W431 Y439
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R115 H161 E207 T210 N343 Y345 E416
Catalytic site (residue number reindexed from 1) R78 H124 E170 T173 N306 Y308 E374
Enzyme Commision number 3.2.1.105: 3alpha(S)-strictosidine 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:0050422 strictosidine beta-glucosidase 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:3zj8, PDBe:3zj8, PDBj:3zj8
PDBsum3zj8
PubMed25140865
UniProtQ8GU20|SG1_RAUSE Strictosidine-O-beta-D-glucosidase (Gene Name=SGR1)

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