Structure of PDB 3nrz Chain C Binding Site BS01

Receptor Information
>3nrz 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 IDHPA
InChIInChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyFDGQSTZJBFJUBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=CN1)ncn2
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)N=CNC2=O
CACTVS 3.341O=C1NC=Nc2nc[nH]c12
FormulaC5 H4 N4 O
NameHYPOXANTHINE
ChEMBLCHEMBL1427
DrugBankDB04076
ZINCZINC000018153302
PDB chain3nrz Chain C Residue 1 [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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PDB3nrz Substrate orientation and catalytic specificity in the action of xanthine oxidase: the sequential hydroxylation of hypoxanthine to uric acid.
Resolution1.8 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
Binding affinityPDBbind-CN: -logKd/Ki=5.34,Kd=4.6uM
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:3nrz, PDBe:3nrz, PDBj:3nrz
PDBsum3nrz
PubMed20615869
UniProtP80457|XDH_BOVIN Xanthine dehydrogenase/oxidase (Gene Name=XDH)

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