Structure of PDB 7brs Chain C Binding Site BS01

Receptor Information
>7brs Chain C (length=1015) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRS
LNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNV
TYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLW
CNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMW
RMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDY
LRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSA
EIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRG
VNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCD
RYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSV
IIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMY
ARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCQYAHAMGNSLGGFAKYW
QAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCM
NGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLH
WMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQP
NATAWSEAGHISAWQQWRLAENLSVTLAIPHLTTSEMDFCIELGNKRWQF
NRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRIDPNAWVE
RWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKTYRI
DGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQENYPD
RLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFN
ISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQ
LSAGRYHYQLVWCQK
Ligand information
Ligand IDF4X
InChIInChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
InChIKeyXYRPYNRUMDVKEZ-ZUPFTECCSA-O
SMILES
SoftwareSMILES
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)CCCCCCCC(=O)O)C
CACTVS 3.385CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O
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)CCCCCCCC(O)=O
OpenEye OEToolkits 2.0.7CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)CCCCCCCC(=O)O)C
FormulaC32 H42 N O8
Name8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7brs 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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PDB7brs Two-Dimensional Design Strategy to Construct Smart Fluorescent Probes for the Precise Tracking of Senescence.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		N102 D201 E461 Y503 Q537 H540 N604 D802 W999
Binding residue
(residue number reindexed from 1)		N99 D198 E458 Y500 Q534 H537 N601 D794 W991
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
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Cellular Component
External links
PDB RCSB:7brs, PDBe:7brs, PDBj:7brs
PDBsum7brs
PubMed33624914
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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