Structure of PDB 5a1a Chain D Binding Site BS01

Receptor Information
>5a1a Chain D (length=1022) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQL
RSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYT
NVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFH
LWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQD
MWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELR
DYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLW
SAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLI
RGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTL
CDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHP
SVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICP
MYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAK
YWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQF
CMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNEL
LHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVV
QPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIEL
GNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRI
DPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFI
SRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLG
PQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQW
RGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSP
SVSAEFQLSAGRYHYQLVWCQK
Ligand information
Ligand IDPTQ
InChIInChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
InChIKeyZNAMMSOYKPMPGC-HTOAHKCRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](SCCc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO
FormulaC14 H20 O5 S
Name2-phenylethyl 1-thio-beta-D-galactopyranoside;
2-Phenylethyl beta-D-thiogalactoside, PETG
ChEMBL
DrugBank
ZINCZINC000004282257
PDB chain5a1a Chain D Residue 2001 [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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PDB5a1a 2.2 A Resolution Cryo-Em Structure of Beta-Galactosidase in Complex with a Cell-Permeant Inhibitor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N102 D201 M502 Y503 H540 D598 F601 W999
Binding residue
(residue number reindexed from 1)		N101 D200 M501 Y502 H539 D597 F600 W998
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D201 H357 H391 E416 H418 E461 Y503 E537 N597 F601 N604
Catalytic site (residue number reindexed from 1) D200 H356 H390 E415 H417 E460 Y502 E536 N596 F600 N603
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0031420 alkali metal ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005990 lactose catabolic process
GO:0009056 catabolic process
Cellular Component
GO:0009341 beta-galactosidase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5a1a, PDBe:5a1a, PDBj:5a1a
PDBsum5a1a
PubMed25953817
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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