Structure of PDB 7btk Chain C Binding Site BS01

Receptor Information
>7btk Chain C (length=1023) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMITDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQ
LRSLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIY
TNVTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAF
HLWCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQ
DMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGEL
RDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKL
WSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLL
IRGVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYT
LCDRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNH
PSVIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIIC
PMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCQYAHAMGNSLGGFA
KYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQ
FCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNE
LLHWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRV
VQPNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIE
LGNKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATR
IDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLF
ISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGL
GPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQ
WRGDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWS
PSVSAEFQLSAGRYHYQLVWCQK
Ligand information
Ligand IDF6L
InChIInChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
InChIKeyZRXNUVMWWIBYNP-BARJCIPKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C
CACTVS 3.385CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 2.0.7CC1(c2ccccc2[N+](=C1/C=C/c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C
CACTVS 3.385CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
FormulaC32 H34 N O8
Name4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain7btk Chain C Residue 1101 [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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PDB7btk Two-Dimensional Design Strategy to Construct Smart Fluorescent Probes for the Precise Tracking of Senescence.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N102 D201 H391 N460 E461 Y503 F512 Q537 W568 W999
Binding residue
(residue number reindexed from 1)		N102 D201 H391 N460 E461 Y503 F512 Q537 W568 W999
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:7btk, PDBe:7btk, PDBj:7btk
PDBsum7btk
PubMed33624914
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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