Structure of PDB 4duv Chain A Binding Site BS01

Receptor Information
>4duv Chain A (length=1019) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIDPVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSL
NGEWRFAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVT
YPITVNPPFVPTENPTGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWC
NGRWVGYGQDSRLPSEFDLSAFLRAGENRLAVMVLRWSDGSYLEDQDMWR
MSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAVLEAEVQMCGELRDYL
RVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPKLWSAE
IPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGV
NRHEHHPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDR
YGLYVVDEANIETHGMVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVI
IWSLGNESGHGANHDALYRWIKSVDPSRPVQYEGGGADTTATDIICPMYA
RVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYAHAMGNSLGGFAKYWQ
AFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDRQFCMN
GLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHW
MVALDGKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPN
ATAWSEAGHISAWQQWRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNK
RWQFNRQSGFLSQMWIGDKKQLLTPLRDQFTRAPLDNDIAVSEATRIDPN
AWVERWKAAGHYQAEAALLQCTADTLADAVLITTAHAWQHQGKTLFISRK
TYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLGLGPQE
NYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGD
FQFNISRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVS
AEFQLSAGRYHYQLVWCQK
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 A 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)		D197 H387 E457 Y499 E533 H536 W564 F597
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) D197 H353 H387 E412 H414 E457 Y499 E533 N593 F597 N600
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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