Structure of PDB 3nvy Chain C Binding Site BS01

Receptor Information
>3nvy Chain C (length=756) 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
FFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTG
APGNCK
Ligand information
Ligand IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain3nvy Chain C Residue 1356 [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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PDB3nvy X-ray Crystal Structure of a Xanthine Oxidase Complex with the Flavonoid Inhibitor Quercetin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L648 E802 L873 R880 F914 F1009 T1010 L1014 A1079
Binding residue
(residue number reindexed from 1)		L78 E232 L303 R310 F344 F439 T440 L444 A509
Annotation score1
Binding affinityBindingDB: Ki=1200nM,IC50=31900nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q767 E802 R880 H884 R912 G1260 E1261
Catalytic site (residue number reindexed from 1) Q197 E232 R310 H314 R342 G690 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:3nvy, PDBe:3nvy, PDBj:3nvy
PDBsum3nvy
PubMed25060641
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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