Structure of PDB 4a7k Chain A Binding Site BS04

Receptor Information
>4a7k Chain A (length=879) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPAALPLFQPQLVQGGRPDGYWVEAFPFRSDSSKCPNIIGYGLGTYDMKS
DIQMLVNPYATTNNQSSSWTPVPLAKLDFPVAMHYADITKNGFNDVIITD
QYGSSMDDIWAYGGRVSWLENPGELRDNWTMRTIGHSPGMHRLKAGHFTR
TDRVQVVAVPIVVASSDLTTPADVIIFTAPDDPRSEQLWQRDVVGTRHLV
HEVAIVPAAETDGEMRFDQIILAGRDGVDCLWYDGARWQRHLVGTGLPEE
RGDPYWGAGSAAVGRVGDDYAGYICSAEAFHGNTVSVYTKPAGSPTGIVR
AEWTRHVLDVFGPLNGKHTGSIHQVVCADIDGDGEDEFLVAMMGADPPDF
QRTGVWCYKLVDRTNMKFSKTKVSSVSAGRIATANFHSQGSEVDIATISY
SVPGYFESPNPSINVFLSTGILAERLDEEVMLRVVRAGSTRFKTEMEFLD
VAGKKLTLVVLPPFARLDVERNVSGVKVMAGTVCWADENGKHERVPATRP
FGCESMIVSADYLESGEEGAILVLYKPSSTSGRPPFRSMDELVAHNLFPA
YVPDSVRAMKFPWVRCADRPWAHGRFKDLDFFNLIGFHVNFADDSAAVLA
HVQLWTAGIGVSAGFHNHVEASFCEIHACIANGTGRGGMRWATVPDANFN
PDSPNLEDTELIVVPDMHEHGPLWRTRPDGHPLLRMNDTIDYPWHAWLAG
AGNPSPQAFDVWVAFEFPGFETFSTPPPPRVLEPGRYAIRFGDPHQTASL
ALQKNDATDGTPVLALLDLDGGPSPQAWNISHVPGTDMYEIAHAKTGSLV
CARWPPVKNQRVAGTHSPAAMGLTSRWAVTKNTKGQITFRLPEAPDHGPL
FLSVSAIDAIPVIVQGDSIELSAWSLVPA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4a7k Chain A Residue 953 [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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PDB4a7k Crystal Structure of Bifunctional Aldos-2-Ulose Dehydratase/Isomerase from Phanerochaete Chrysosporium with the Reaction Intermediate Ascopyrone M.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D101 T103 N105 F107 D109
Binding residue
(residue number reindexed from 1)		D87 T89 N91 F93 D95
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.110: aldos-2-ulose dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0016853 isomerase activity
GO:0033991 aldos-2-ulose dehydratase activity
GO:0033992 1,5-anhydro-D-fructose dehydratase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4a7k, PDBe:4a7k, PDBj:4a7k
PDBsum4a7k
PubMed22330145
UniProtP84193|AUD_PHACH Aldos-2-ulose dehydratase

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