Structure of PDB 3b9j Chain K Binding Site BS01

Receptor Information
>3b9j Chain K (length=747) 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
FFAIKDAIRAARAQHTTKELFRLDSPATPEKIRNACVDKFTTLCVTG
Ligand information
Ligand ID290
InChIInChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyPTQIZCPBAIYYII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=NC(=O)Nc2[nH]cnc12
OpenEye OEToolkits 1.5.0CC1=NC(=O)Nc2c1nc[nH]2
ACDLabs 10.04O=C2N=C(c1ncnc1N2)C
FormulaC6 H6 N4 O
Name6-methyl-3,9-dihydro-2H-purin-2-one
ChEMBL
DrugBank
ZINCZINC000013547936
PDB chain3b9j Chain K 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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PDB3b9j Substrate orientation in xanthine oxidase: crystal structure of enzyme in reaction with 2-hydroxy-6-methylpurine.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E802 R880 F914 F1009 T1010 A1078 A1079 E1261
Binding residue
(residue number reindexed from 1)		E232 R310 F344 F439 T440 A508 A509 E691
Annotation score1
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:3b9j, PDBe:3b9j, PDBj:3b9j
PDBsum3b9j
PubMed18063585
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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