Structure of PDB 4duv Chain B Binding Site BS01

Receptor Information
>4duv Chain B (length=1018) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLN
GEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTY
PITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCN
GRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWRM
SGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYLR
VTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAEI
PNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVN
RHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRY
GLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVII
WSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYAR
VDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQA
FRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMNG
LVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWM
VALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNA
TAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKR
WQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIAVSEATRIDPNA
WVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRKT
YRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQEN
YPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDF
QFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSA
EFQLSAGRYHYQLVWCQK
Ligand information
Ligand ID2DG
InChIInChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyPMMURAAUARKVCB-ARQDHWQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
CACTVS 3.341OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O
ACDLabs 10.04OC1C(OC(O)CC1O)CO
CACTVS 3.341OC[CH]1O[CH](O)C[CH](O)[CH]1O
FormulaC6 H12 O5
Name2-deoxy-alpha-D-galactopyranose;
2-deoxy-alpha-D-lyxo-hexopyranose;
2-deoxy-alpha-D-galactose;
2-deoxy-D-galactose;
2-deoxy-galactose
ChEMBL
DrugBankDB04382
ZINCZINC000003860326
PDB chain4duv Chain B 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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PDB4duv The Glucose Acceptor site of lacZ beta-galactosidase for the synthesis of allolactose - the natural inducer of the lac operon
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D201 H391 E461 Y503 E537 H540 W568 F601
Binding residue
(residue number reindexed from 1)		D196 H386 E456 Y498 E532 H535 W563 F596
Annotation score4
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) D196 H352 H386 E411 H413 E456 Y498 E532 N592 F596 N599
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:4duv, PDBe:4duv, PDBj:4duv
PDBsum4duv
PubMed
UniProtP00722|BGAL_ECOLI Beta-galactosidase (Gene Name=lacZ)

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