Structure of PDB 7usg Chain A Binding Site BS01

Receptor Information
>7usg Chain A (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPM
DLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQD
VFEFRYAKMPD
Ligand information
Ligand IDO6O
InChIInChI=1S/C21H19NO5/c23-17-13-20(22-6-8-24-9-7-22)27-21-15(2-1-3-16(17)21)14-4-5-18-19(12-14)26-11-10-25-18/h1-5,12-13H,6-11H2
InChIKeyPZGGPBWCQBEFPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC5
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4ccc5c(c4)OCCO5
ACDLabs 12.01O=C1C=C(Oc2c(cccc21)c1ccc2OCCOc2c1)N1CCOCC1
FormulaC21 H19 N O5
Name(8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
ChEMBL
DrugBank
ZINC
PDB chain7usg Chain A Residue 501 [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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PDB7usg Targeting BRD4 and PI3K signaling pathways for the treatment of medulloblastoma.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		W370 P371 V376 L381 L383 N429 H433
Binding residue
(residue number reindexed from 1)		W26 P27 V32 L37 L39 N85 H89
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7usg, PDBe:7usg, PDBj:7usg
PDBsum7usg
PubMed36599397
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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