Structure of PDB 3fcl Chain B Binding Site BS01

Receptor Information
>3fcl Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFFGESWKKHLSGEFGKPYFIKLMGFVAEERKHYTVYPPPHQVFTWTQMC
DIKDVKVVILGQDPYHGPNQAHGLCFSVQRPVPPPPSLENIYKELSTDIE
DFVHPGHGDLSGWAKQGVLLLNAVLTVRAHQANSHKERGWEQFTDAVVSW
LNQNSNGLVFLLWGSYAQKKGSAIDRKRHHVLQTAHPSPLSVYRGFFGCR
HFSKTNELLQKSGKKPIDWKEL
Ligand information
Ligand ID3FL
InChIInChI=1S/C17H22N4O4/c22-15-9-14(20-17(25)21-15)11-19-7-2-1-6-18-10-12-4-3-5-13(8-12)16(23)24/h3-5,8-9,18-19H,1-2,6-7,10-11H2,(H,23,24)(H2,20,21,22,25)
InChIKeyPLKKHOGCWCJFJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=O)O)CNCCCCNCC2=CC(=O)NC(=O)N2
ACDLabs 10.04O=C1NC(=CC(=O)N1)CNCCCCNCc2cc(C(=O)O)ccc2
CACTVS 3.341OC(=O)c1cccc(CNCCCCNCC2=CC(=O)NC(=O)N2)c1
FormulaC17 H22 N4 O4
Name3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}butyl)amino]methyl}benzoic acid
ChEMBLCHEMBL1213373
DrugBank
ZINCZINC000058583506
PDB chain3fcl Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fcl Impact of linker strain and flexibility in the design of a fragment-based inhibitor
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E83 F84 F85 K90
Binding residue
(residue number reindexed from 1)		E1 F2 F3 K8
Annotation score1
Binding affinityMOAD: ic50=315uM
BindingDB: IC50=3.15e+5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D145 Y147 F158 H268
Catalytic site (residue number reindexed from 1) D63 Y65 F76 H186
Enzyme Commision number 3.2.2.27: uracil-DNA glycosylase.
Gene Ontology
Molecular Function
GO:0004844 uracil DNA N-glycosylase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair

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Molecular Function
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Biological Process
External links
PDB RCSB:3fcl, PDBe:3fcl, PDBj:3fcl
PDBsum3fcl
PubMed19396178
UniProtP13051|UNG_HUMAN Uracil-DNA glycosylase (Gene Name=UNG)

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