Structure of PDB 6tte Chain A Binding Site BS02

Receptor Information
>6tte Chain A (length=1014) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWR
FAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITV
NPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWV
GYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRMSGIF
RDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLRVTVS
LWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEIPNLY
RAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEH
HPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYV
VDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLG
NESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYARVDED
QPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQAFRQY
PRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNGLVFA
DRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALD
GKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWS
EAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFN
RQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVER
WKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRID
GSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPDR
LTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNI
SRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQL
SAGRYHYQLVWCQK
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 chain6tte Chain A Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tte Fragment-based drug discovery using cryo-EM.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N102 D201 E461 E537 H540 D598 F601 N604 W999
Binding residue
(residue number reindexed from 1)		N93 D192 E452 E528 H531 D589 F592 N595 W990
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tte, PDBe:6tte, PDBj:6tte
PDBsum6tte
PubMed31877353
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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