Structure of PDB 8fo4 Chain C Binding Site BS01

Receptor Information
>8fo4 Chain C (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLII
YEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGNLFFGG
GTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWK
ADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEG
STVEKTVAPT
Ligand information
Ligand IDY4Q
InChIInChI=1S/C14H15N5O3/c1-10-9-13(20)17-14(16-10)18-15-8-4-6-11-5-2-3-7-12(11)19(21)22/h2-5,7-8,15H,6,9H2,1H3,(H,17,18,20)/b8-4+
InChIKeyRQPQHPRGYAGHMJ-XBXARRHUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
CACTVS 3.385CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)=O
OpenEye OEToolkits 2.0.7CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=O)=O
OpenEye OEToolkits 2.0.7CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=O)=O
CACTVS 3.385CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[N](=O)=O
FormulaC14 H15 N5 O3
Name6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one
ChEMBL
DrugBank
ZINC
PDB chain8fo4 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fo4 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 L99 F101
Binding residue
(residue number reindexed from 1)		Y38 P46 L96 F98
Annotation score1
External links