Structure of PDB 8fo5 Chain C Binding Site BS01

Receptor Information
>8fo5 Chain C (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIY
EVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFF
GGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVA
WKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTH
EGSTVEKTVAPTEC
Ligand information
Ligand IDY4U
InChIInChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyHTMLKRFQINMFRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1
OpenEye OEToolkits 2.0.7CC(=O)c1ccn(c1)S(=O)(=O)c2ccccc2
CACTVS 3.385CC(=O)c1ccn(c1)[S](=O)(=O)c2ccccc2
FormulaC12 H11 N O3 S
Name1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
ChEMBLCHEMBL1442910
DrugBank
ZINCZINC000000092461
PDB chain8fo5 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fo5 Crystal Structures of Diaryl Hydrazone and Sulfone Stabilizers in Complex with an Amyloidogenic Light Chain Reveal an Alternate Ligand-Binding Cavity
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y38 Q40 P46 Y89 F101
Binding residue
(residue number reindexed from 1)		Y37 Q39 P45 Y88 F100
Annotation score1
External links