Structure of PDB 7exw Chain A Binding Site BS01

Receptor Information
>7exw Chain A (length=644) Species: 565042 (Bifidobacterium longum subsp. longum JCM 1217) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVTITSPFWKRRRDQIVESVIPYQWGVMNDEIDTTSKSHAVANLKVAAG
ELDDEFHGMVFQDSDVYKWLEEAAYALAYHPDPELKALCDRTVDLIARAQ
QSDGYLDTPYQIKSGVWADRPRFSLIQQSHEMYVMGHYIEAAVAYHQVTG
NEQALEVAKKMADCLDANFGPEEGKIHGADGHPEIELALAKLYEETGEKR
YLTLSQYLIDVRGQDPQFYAKQLKAMNGDNIFHGFYKPTYFQAAEPVRDQ
QTADGHAVRVGYLCTGVAHVGRLLGDQGLIDTAKRFWKNIVTRRMYVTGA
IGSTHVGESFTYDYDLPNDTMYGETCASVAMSMFAQQMLDLEPKGEYADV
LEKELFNGSIAGISLDGKQYYYVNALETTPDGLDNPDRHHVLSHRVDWFG
CACCPANIARLIASVDRYIYTERDGGKTVLSHQFIANTAEFASGLTVEQR
SNFPWDGHVEYTVSLPASATDSSVRFGLRIPGWSRGSYTLTVNGKPAVGS
LEDGFVYLVVNAGDTLEIALELDMSVKFVRANSRVRSDAGQVAVMRGPLV
YCAEQVDNPGDLWNYRLADGVTGADAAVAFQADLLGGVDTVDLPAVREHA
DEDDAPLYVDADEPRAGEPATLRLVPYYSWANREIGEMRVFQRR
Ligand information
Ligand ID09X
InChIInChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
InChIKeyVXNDJHIRTVJHQB-DOAVWBMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C([C@H]1[C@@H]([C@H]([C@@H](O1)NC(=O)CBr)O)O)O
CACTVS 3.385OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(O1)NC(=O)CBr)O)O)O
CACTVS 3.385OC[C@@H]1O[C@@H](NC(=O)CBr)[C@H](O)[C@H]1O
FormulaC7 H12 Br N O5
Name2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
ChEMBLCHEMBL5190500
DrugBank
ZINC
PDB chain7exw Chain A Residue 801 [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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PDB7exw Substrate complex structure, active site labeling and catalytic role of the zinc ion in cysteine glycosidase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H142 Y145 H194 H270 E338 Y386 C415 C417
Binding residue
(residue number reindexed from 1)		H130 Y133 H182 H256 E324 Y372 C401 C403
Annotation score2
Enzymatic activity
Enzyme Commision number 3.2.1.185: non-reducing end beta-L-arabinofuranosidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
GO:0102478 beta-L-arabinofuranosidase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7exw, PDBe:7exw, PDBj:7exw
PDBsum7exw
PubMed34735571
UniProtE8MGH8|HYBA1_BIFL2 Non-reducing end beta-L-arabinofuranosidase (Gene Name=hypBA1)

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