Structure of PDB 4ean Chain B Binding Site BS01

Receptor Information
>4ean Chain B (length=485) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDGYKWVHDPENMAAGLVSG
DLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDE
SKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYH
WPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDE
YSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGI
KSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITK
IVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGL
PTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVS
HVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLY
WRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH
Ligand information
Ligand IDIND
InChIInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
InChIKeySIKJAQJRHWYJAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ccc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc[nH]2
ACDLabs 10.04c1cccc2c1ccn2
FormulaC8 H7 N
NameINDOLE
ChEMBLCHEMBL15844
DrugBankDB04532
ZINCZINC000014516984
PDB chain4ean Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ean Designing allosteric control into enzymes by chemical rescue of structure.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G33 V37 W151 F222 P223 W433
Binding residue
(residue number reindexed from 1)		G33 V37 W151 F222 P223 W429
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R79 H150 E206 V209 N320 Y322 E387
Catalytic site (residue number reindexed from 1) R79 H150 E206 V209 N316 Y318 E383
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4ean, PDBe:4ean, PDBj:4ean
PDBsum4ean
PubMed22655749
UniProtP22498|BGAL_SACS2 Beta-galactosidase (Gene Name=lacS)

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