Structure of PDB 8y7l Chain B Binding Site BS01

Receptor Information
>8y7l Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLS
GSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGK
LIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVL
ITDRHGLQEPRRVEELQNRIASCLKEHVAAVSCLSRLLGKLPELRTLCTQ
GLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
Ligand information
Ligand IDA1D59
InChIInChI=1S/C24H24N4O2/c29-21-10-14-28(15-11-21)23-17-20(9-13-26-23)19-8-12-25-22(16-19)27-24(30)7-6-18-4-2-1-3-5-18/h1-9,12-13,16-17,21,29H,10-11,14-15H2,(H,25,27,30)
InChIKeyLLCXZJGKTNDVLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CC(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/C(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O
CACTVS 3.385OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)C=Cc4ccccc4)c3
CACTVS 3.385OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccccc4)c3
FormulaC24 H24 N4 O2
Name(~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8y7l Chain B 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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PDB8y7l Discovery of a novel exceptionally potent and orally active Nur77 ligand NB1 with a distinct binding mode for cancer therapy
Resolution2.683 Å
Binding residue
(original residue number in PDB)		H41 G45 P46 R119 Y122 R123 K125 H163 L166 V167
Binding residue
(residue number reindexed from 1)		H11 G15 P16 R89 Y92 R93 K95 H133 L136 V137
Annotation score1
External links
PDB RCSB:8y7l, PDBe:8y7l, PDBj:8y7l
PDBsum8y7l
PubMed
UniProtP22736|NR4A1_HUMAN Nuclear receptor subfamily 4immunitygroup A member 1 (Gene Name=NR4A1)

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