Structure of PDB 4v44 Chain A Binding Site BS01

Receptor Information
>4v44 Chain A (length=1021) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLR
SLNGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTN
VTYPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHL
WCNGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDM
WRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRD
YLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWS
AEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIR
GVNRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLC
DRYGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPS
VIIWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPM
YARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKY
WQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFC
MNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELL
HWMVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQ
PNATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELG
NKRWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIGVSEATRID
PNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFIS
RKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGP
QENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWR
GDFQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPS
VSAEFQLSAGRYHYQLVWCQK
Ligand information
Ligand ID2FG
InChIInChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyZCXUVYAZINUVJD-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)O)F)O)O)O
CACTVS 3.352OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O
CACTVS 3.352OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O
ACDLabs 11.02FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-beta-D-galactopyranose;
2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE;
2-deoxy-2-fluoro-beta-D-galactose;
2-deoxy-2-fluoro-D-galactose;
2-deoxy-2-fluoro-galactose
ChEMBL
DrugBankDB02228
ZINCZINC000004329329
PDB chain4v44 Chain Q Residue 2 [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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PDB4v44 A Structural View of the Action of Escherichia Coli (Lacz) Beta-Galactosidase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D201 E461 E537 H540 W999
Binding residue
(residue number reindexed from 1)		D199 E459 E535 H538 W997
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) D199 H355 H389 E414 H416 E459 Y501 E535 N595 F599 N602
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:4v44, PDBe:4v44, PDBj:4v44
PDBsum4v44
PubMed11732897
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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