Structure of PDB 1vfu Chain B Binding Site BS04

Receptor Information
>1vfu Chain B (length=585) Species: 2026 (Thermoactinomyces vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLLEAIFHEAKGSYAYPISETQLRVRLRAKKGDVVRCEVLYADRYASPEE
ELAHALAGKAGSDERFDYFEALLECSTKRVKYVFLLTGPQGEAVYFGETG
FSAERSKAGVFQYAYIHRSEVFTTPEWAKEAVIYQIFPERFANGDPSNDP
PGTEQWAKDARPRHDSFYGGDLKGVIDRLPYLEELGVTALYFTPIFASPS
HHKYDTADYLAIDPQFGDLPTFRRLVDEAHRRGIKIILDAVFNHAGDQFF
AFRDVLQKGEQSRYKDWFFIEDFPVSKTSRTNYETFAVQVPAMPKLRTEN
PEVKEYLFDVARFWMEQGIDGWRLNVANEVDHAFWREFRRLVKSLNPDAL
IVGEIWHDASGWLMGDQFDSVMNYLFRESVIRFFATGEIHAERFDAELTR
ARMLYPEQAAQGLWNLLDSHNTERFLTSCGGNEAKFRLAVLFQMTYLGTP
LIYYGDEIGMAGATDPDCRRPMIWEEKEQNRGLFEFYKELIRLRHRLASL
TRGNVRSWHADKQANLYAFVRTVQDQHVGVVLNNRGEKQTVLLQVPESGG
KTWLDCLTGEEVHGKQGQLKLTLRPYQGMILWNGR
Ligand information
Ligand IDGLC
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-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain1vfu Chain D Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vfu Complex structures of Thermoactinomyces vulgaris R-47 alpha-amylase 2 with acarbose and cyclodextrins demonstrate the multiple substrate recognition mechanism
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F286 E354 W356
Binding residue
(residue number reindexed from 1)		F286 E354 W356
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D239 R323 N325 E354 H420 N421
Catalytic site (residue number reindexed from 1) D239 R323 N325 E354 H420 N421
Enzyme Commision number 3.2.1.135: neopullulanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031216 neopullulanase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1vfu, PDBe:1vfu, PDBj:1vfu
PDBsum1vfu
PubMed15138257
UniProtQ08751|NEPU2_THEVU Neopullulanase 2 (Gene Name=tvaII)

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