Structure of PDB 8j79 Chain B Binding Site BS07

Receptor Information
>8j79 Chain B (length=1288) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACT
VMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQ
ERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTG
YRPILQGFRTFAPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFE
GERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIIC
PAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGV
LEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTR
RTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDD
IAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNE
KLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGLD
PTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGE
AVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADD
IPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTY
EDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQ
DHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILV
RVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGR
HPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCY
KIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAE
EVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNK
ENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMG
QGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQA
VYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLG
YSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPA
IDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEF
RVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNN
TKELFRLDSPATPEKIRNACVDKFTTLCVTCKPWSLRV
Ligand information
Ligand ID141
InChIInChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyHXNFUBHNUDHIGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N=C2C(C(=O)N1)=CNN2
OpenEye OEToolkits 1.7.6C1=C2C(=NC(=O)NC2=O)NN1
CACTVS 3.385O=C1NC(=O)C2=CNNC2=N1
FormulaC5 H4 N4 O2
NameOxypurinol;
Alloxanthine
ChEMBLCHEMBL859
DrugBankDB05262
ZINCZINC000084462581
PDB chain8j79 Chain B Residue 1409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8j79 Bovine Xanthine Oxidoreductase Crystallized with oxypurinol
Resolution1.99 Å
Binding residue
(original residue number in PDB)		E802 R880 F914 F1009 T1010 A1078 A1079
Binding residue
(residue number reindexed from 1)		E763 R841 F875 F970 T971 A1039 A1040
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.1.4: xanthine dehydrogenase.
1.17.3.2: xanthine oxidase.
Gene Ontology
Molecular Function
GO:0004854 xanthine dehydrogenase activity
GO:0004855 xanthine oxidase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0030151 molybdenum ion binding
GO:0042803 protein homodimerization activity
GO:0043546 molybdopterin cofactor binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0009115 xanthine catabolic process
Cellular Component
GO:0002197 xanthine dehydrogenase complex
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8j79, PDBe:8j79, PDBj:8j79
PDBsum8j79
PubMed
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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