Structure of PDB 3eub Chain U Binding Site BS02

Receptor Information
>3eub Chain U (length=745) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSI
DVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAV
VADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLK
KGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAM
KTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTG
HPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNS
RDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQAL
FIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDE
CLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGAL
IHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNT
VPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAA
YQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGD
HKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLH
TRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASV
FFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTT
Ligand information
Ligand IDXAN
InChIInChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyLRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC(=O)c2nc[nH]c2N1
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)C(=O)NC(=O)N2
ACDLabs 10.04O=C2c1ncnc1NC(=O)N2
FormulaC5 H4 N4 O2
NameXANTHINE
ChEMBLCHEMBL1424
DrugBankDB02134
ZINCZINC000013517187
PDB chain3eub Chain U Residue 7319 [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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PDB3eub Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E802 R880 F914 F1009 T1010 A1079
Binding residue
(residue number reindexed from 1)		E232 R310 F344 F439 T440 A509
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H884 R912 E1261
Catalytic site (residue number reindexed from 1) H314 R342 E691
Enzyme Commision number 1.17.1.4: xanthine dehydrogenase.
1.17.3.2: xanthine oxidase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0043546 molybdopterin cofactor binding

View graph for
Molecular Function
External links
PDB RCSB:3eub, PDBe:3eub, PDBj:3eub
PDBsum3eub
PubMed19109252
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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