Structure of PDB 6cvm Chain A Binding Site BS01

Receptor Information
>6cvm Chain A (length=1021) 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
SAEIPNLYRAVVELHTADGTLIEAEACDVGFRVVRIENGLLLLNGKPLLI
RGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTL
CDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHP
SVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICP
MYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAK
YWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQF
CMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNEL
LHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVV
QPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIEL
GNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRI
DPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFI
SRKTYRIDGSGQMAITVDVVVASDTPHPARIGLNCQLAQVAERVNWLGLG
PQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQW
RGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSP
SVSAEFQLSAGRYHYQLVWCQ
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 chain6cvm Chain A 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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PDB6cvm Atomic Resolution Cryo-EM Structure of beta-Galactosidase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N102 V103 D201 E461 Y503 E537 H540 W568 F601 V795 W999
Binding residue
(residue number reindexed from 1)		N101 V102 D200 E460 Y502 E536 H539 W567 F600 V794 W998
Annotation score1
Enzymatic activity
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:6cvm, PDBe:6cvm, PDBj:6cvm
PDBsum6cvm
PubMed29754826
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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