Structure of PDB 5fv7 Chain A Binding Site BS03

Receptor Information
>5fv7 Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLITTSHLMG
MFYRTIRMMENGIKPVYVFDGKPPQLKSGEVKVTKQHNDECKHLLSLMGI
PYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTKLPIQ
EFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKS
IEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEE
LIKFMCGEKQFSEERIRSGVKRLSKSRQGSTLE
Ligand information
Ligand IDR3Z
InChIInChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
InChIKeyMXQGCMQXTPTJJT-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O
CACTVS 3.385ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
ACDLabs 12.01c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
FormulaC15 H12 N2 O5 S
Name1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000028362671
PDB chain5fv7 Chain A Residue 1341 [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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PDB5fv7 Cellular Active N-Hydroxyurea Fen1 Inhibitors Block Substrate Entry to the Active Site
Resolution2.84 Å
Binding residue
(original residue number in PDB)		G2 M37 Y40 E160 D179
Binding residue
(residue number reindexed from 1)		G1 M36 Y39 E110 D129
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,Kd=182nM
BindingDB: IC50=0.011nM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003824 catalytic activity
GO:0004518 nuclease activity
GO:0016788 hydrolase activity, acting on ester bonds

View graph for
Molecular Function
External links
PDB RCSB:5fv7, PDBe:5fv7, PDBj:5fv7
PDBsum5fv7
PubMed27526030
UniProtP39748|FEN1_HUMAN Flap endonuclease 1 (Gene Name=FEN1)

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