Structure of PDB 4a7k Chain A Binding Site BS03

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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4a7k Chain A Residue 952 [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)		H630 H632 E639 H709
Binding residue
(residue number reindexed from 1)		H616 H618 E625 H695
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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