Structure of PDB 5ixe Chain A Binding Site BS01

Receptor Information
>5ixe Chain A (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 ID14O
InChIInChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
InChIKeyODFFPRGJZRXNHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc2[nH]ccc2c1
ACDLabs 10.04Fc1cc2c(cc1)ncc2
OpenEye OEToolkits 1.5.0c1cc2c(cc[nH]2)cc1F
FormulaC8 H6 F N
Name5-fluoro-1H-indole
ChEMBLCHEMBL555457
DrugBank
ZINCZINC000000388684
PDB chain5ixe Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ixe Full and Partial Agonism of a Designed Enzyme Switch.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		V37 W151 F222 P223 W433
Binding residue
(residue number reindexed from 1)		V37 W151 F222 P223 W429
Annotation score1
Binding affinityMOAD: Kd=2.3mM
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:5ixe, PDBe:5ixe, PDBj:5ixe
PDBsum5ixe
PubMed27389009
UniProtP22498|BGAL_SACS2 Beta-galactosidase (Gene Name=lacS)

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