Structure of PDB 5j75 Chain B Binding Site BS02

Receptor Information
>5j75 Chain B (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)		S35 W47 G50 T57 A58 D59 L99 Y179 Y241
Binding residue
(residue number reindexed from 1)		S34 W46 G49 T56 A57 D58 L98 Y158 Y220
Annotation score1
Binding affinityMOAD: Ki=0.63nM
External links