Structure of PDB 8qjt Chain A Binding Site BS01

Receptor Information
>8qjt Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPV
DFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQS
VFKSARQKIAKEE
Ligand information
Ligand IDVLC
InChIInChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28)/t17-,18+
InChIKeyVDJLADNPSHUUOZ-HDICACEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCOc1cc(ccn1)N2C3CCC2CN(C3)c4cc(nnc4N)c5ccccc5O
CACTVS 3.385COCCOc1cc(ccn1)N2[CH]3CC[CH]2CN(C3)c4cc(nnc4N)c5ccccc5O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COCCOc1cc(ccn1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5ccccc5O
FormulaC24 H28 N6 O3
Name2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
ChEMBL
DrugBank
ZINC
PDB chain8qjt Chain A Residue 1503 [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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PDB8qjt PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
Resolution2.568 Å
Binding residue
(original residue number in PDB)		V1408 F1409 Q1411 L1412 P1413 E1417 Y1421 V1429 A1460 F1463 N1464 I1470
Binding residue
(residue number reindexed from 1)		V29 F30 Q32 L33 P34 E38 Y42 V50 A81 F84 N85 I91
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:8qjt, PDBe:8qjt, PDBj:8qjt
PDBsum8qjt
PubMed38180485
UniProtP51531|SMCA2_HUMAN Probable global transcription activator SNF2L2 (Gene Name=SMARCA2)

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