Structure of PDB 8iwf Chain A Binding Site BS01

Receptor Information
>8iwf Chain A (length=630) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPYEEYILAPSSRDLAPASVRQVNGSVTNAAALTGAGGQATFNGVSSVTY
DFGINVAGIVSVDVASASSESAFIGVTFTESSMWISNEACDATQDAGLDT
PLWFAVGQGAGVYSVGKKYTRGAFRYMTVVSNTTATVSLNSVKINYTASP
IQDLRAYTGYFHSSDELLNRIWYAGAYTLQLCSIDPTTGDALVGLTITLP
QTDKWWTNYTITNGSSTLTDGAKRDRLVWPGDMSIALESVAVSTEDLYSV
RTALESLYALQKADGQLPYAGKPFYDTVSFTYHLHSLVGAASYYQYTGDR
AWLTRYWGQYKKGVQWALSGVDSTGLANITASADWLRFGMGAHNIEANAI
LYYVLNDAISLAQSLNDNAPIRNWTATAARIKTVANELLWDDKNGLYTDN
ETTTLHPQDGNSWAVKANLTLSANQSAIISESLAARWGPYGAPAPEAGAT
VSPFIGGFELQAHYQAGQPDRALDLLRLQWGFMLDDPRMTNSTFIEGYST
DGSLVYAPYTNRPRVSHAHGWSTGPTSALTIYTAGLRVTGPAGATWLYKP
QPGNLTQVEAGFSTRLGSFASSFSRSGGRYQELSFTTPNGTTGSVELGDV
SGQLVSEGGVKVQLVGGKASGLQGGKWRLN
Ligand information
Ligand IDRY3
InChIInChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9-,10+,11+,12-/m0/s1
InChIKeyYILIDCGSXCGACV-UOAXWKJLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc2ccc(cc2)[N+](=O)[O-])O)O)O
CACTVS 3.385C[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H](O)[C@H]1O
FormulaC12 H15 N O7
Name(2S,3R,4R,5R,6S)-2-methyl-6-[4-[oxidanyl(oxidanylidene)-$l^4-azanyl]phenoxy]oxane-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8iwf Chain A Residue 701 [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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PDB8iwf Crystal structure and catalytic function of alpha-L-rhamnosidase from Aspergillus niger
Resolution2.86 Å
Binding residue
(original residue number in PDB)		D95 D227 D232 W236 D239 F281 Y289 L343 E503 Y516 R521
Binding residue
(residue number reindexed from 1)		D95 D220 D225 W229 D232 F274 Y282 L336 E496 Y509 R514
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.40: alpha-L-rhamnosidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030596 alpha-L-rhamnosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8iwf, PDBe:8iwf, PDBj:8iwf
PDBsum8iwf
PubMed
UniProtR9W5L0

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