Structure of PDB 7usi Chain B Binding Site BS01

Receptor Information
>7usi Chain B (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQE
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 chain7usi Chain B Residue 201 [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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PDB7usi Targeting BRD4 and PI3K signaling pathways for the treatment of medulloblastoma.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W97 P98 V103 L108 L110 N156 I162
Binding residue
(residue number reindexed from 1)		W25 P26 V31 L36 L38 N84 I90
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7usi, PDBe:7usi, PDBj:7usi
PDBsum7usi
PubMed36599397
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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