Structure of PDB 5j75 Chain A Binding Site BS02

Receptor Information
>5j75 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLVESEAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGT
IPIFGTADYAQEFQGRVTITTDESTSTAYMELSGLRSEDTAVYYCVLLGT
TMVTGHYFDYWGQGTLVTVSSNFMLTQPPSASGTPGQSVTISCSGSGSNI
GNNKVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAISGL
QSEDEADYYCAAWDDGLSGYVFGTGTKLTVLAA
Ligand information
Ligand ID6GQ
InChIInChI=1S/C19H24N4O3S/c1-16-6-8-17(9-7-16)27(25,26)21(2)15-19(24)23-13-11-22(12-14-23)18-5-3-4-10-20-18/h3-10H,11-15H2,1-2H3
InChIKeyAVFZKEVCVCSCJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CN(C)S(=O)(=O)c1ccc(C)cc1)N2CCN(CC2)c3ncccc3
CACTVS 3.385CN(CC(=O)N1CCN(CC1)c2ccccn2)[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)S(=O)(=O)N(C)CC(=O)N2CCN(CC2)c3ccccn3
FormulaC19 H24 N4 O3 S
NameN,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide
ChEMBLCHEMBL1401186
DrugBank
ZINC
PDB chain5j75 Chain B Residue 303 [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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PDB5j75 Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F55 T57 W234
Binding residue
(residue number reindexed from 1)		F54 T56 W213
Annotation score1
Binding affinityMOAD: Ki=0.63nM
PDBbind-CN: -logKd/Ki=6.82,IC50=150nM
External links