Structure of PDB 3arn Chain A Binding Site BS02

Receptor Information
>3arn Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLRFARLSEHATAPTRGSARAAGYDLYSAYDYTIPPMEKAVVKTDIQIA
LPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEV
KKGDRIAQLICERIFYPEIEEVQAL
Ligand information
Ligand IDMSJ
InChIInChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
InChIKeyRMYLCQFHDYJCJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(CCCOCN1C=CC(=O)NC1=O)NS(=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O
CACTVS 3.370CC(C)(CCCOCN1C=CC(=O)NC1=O)N[S](=O)(=O)c2ccccc2
FormulaC17 H23 N3 O5 S
NameN-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
ChEMBLCHEMBL1234485
DrugBank
ZINCZINC000058649536
PDB chain3arn Chain B Residue 165 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3arn Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S86 G87 A90
Binding residue
(residue number reindexed from 1)		S63 G64 A67
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
BindingDB: IC50=9.48e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) A46 R85 G87 I94 D102
Catalytic site (residue number reindexed from 1) A23 R62 G64 I71 D79
Enzyme Commision number 3.6.1.23: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004170 dUTP diphosphatase activity
Biological Process
GO:0006226 dUMP biosynthetic process
GO:0046081 dUTP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3arn, PDBe:3arn, PDBj:3arn
PDBsum3arn
PubMed22339362
UniProtP33316|DUT_HUMAN Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (Gene Name=DUT)

[Back to BioLiP]