Structure of PDB 3am9 Chain B Binding Site BS06

Receptor Information
>3am9 Chain B (length=1291) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACT
VMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQ
ERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTG
YRPILQGFRTFAKSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLR
FEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMI
ICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFR
GVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRG
TRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRRE
DDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFW
NEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLG
KLDPTYTSATLLFQKHPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQA
SGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLS
ADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVK
VTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYI
GGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNR
ILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLIT
GGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMD
NCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGL
PAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDK
FNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGT
EMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIY
GQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTP
NLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSL
NPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIP
TEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHT
NNNTKELFRLDSPATPEKIRNACVDKFTTLCVNCKPWSLRV
Ligand information
Ligand IDFYO
InChIInChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19)
InChIKeyYUNURAZDMHEFGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
ACDLabs 12.01O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3
CACTVS 3.370O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
FormulaC13 H8 N6 O3
Name4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile
ChEMBL
DrugBank
ZINCZINC000103542206
PDB chain3am9 Chain B Residue 1335 [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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PDB3am9 FYX-051: A Novel and Potent Hybrid-Type Inhibitor of Xanthine Oxidoreductase
Resolution2.17 Å
Binding residue
(original residue number in PDB)		E802 L873 R880 F914 F1009 V1011 L1014 A1079 E1261
Binding residue
(residue number reindexed from 1)		E766 L837 R844 F878 F973 V975 L978 A1043 E1225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q767 E802 R880 H884 R912 G1260 E1261
Catalytic site (residue number reindexed from 1) Q731 E766 R844 H848 R876 G1224 E1225
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3am9, PDBe:3am9, PDBj:3am9
PDBsum3am9
PubMed20952484
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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