Structure of PDB 8fo3 Chain D Binding Site BS01

Receptor Information
>8fo3 Chain D (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLII
YEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLF
FGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTV
AWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVT
HEGSTVEKTVAPTEC
Ligand information
Ligand IDY4K
InChIInChI=1S/C15H18N4O4S/c1-11(12-5-3-2-4-6-12)10-17-18-14-8-7-13(24(16,22)23)9-15(14)19(20)21/h2-9,11,17-18H,10H2,1H3,(H2,16,22,23)/t11-/m1/s1
InChIKeyNSSXWTMELVHXJK-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
CACTVS 3.385C[CH](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
CACTVS 3.385C[C@H](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
ACDLabs 12.01O=S(N)(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O
FormulaC15 H18 N4 O4 S
Name3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8fo3 Chain C Residue 301 [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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PDB8fo3 Crystal Structures of Diaryl Hydrazone and Sulfone Stabilizers in Complex with an Amyloidogenic Light Chain Reveal an Alternate Ligand-Binding Cavity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y38 P46 L48
Binding residue
(residue number reindexed from 1)		Y38 P46 L48
Annotation score1
External links