Structure of PDB 8g46 Chain B Binding Site BS02

Receptor Information
>8g46 Chain B (length=158) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLESLAWQVKCLLKYSTTWKPLNPNSWLYHAKLLDPSTPVHILREIGLR
LSHCSHCVPKLEPIPEWPPLASCGVPPFQKPLTSPSRLSRDHATLNGALQ
FATKQLSRTLSRATPIPECCCGWLTKTVKETTRTEPINTTYSYTDFQKAV
NKLLTASL
Ligand information
Ligand IDYK3
InChIInChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1
InChIKeyXORZMCOMRGZMHU-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
ACDLabs 12.01CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
FormulaC25 H31 N5 O4 S2
Nametert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
ChEMBL
DrugBank
ZINC
PDB chain8g46 Chain B Residue 1002 [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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PDB8g46 Template-assisted covalent modification of DCAF16 underlies activity of BRD4 molecular glue degraders.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C58 L59 W181
Binding residue
(residue number reindexed from 1)		C12 L13 W123
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0016567 protein ubiquitination
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0080008 Cul4-RING E3 ubiquitin ligase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8g46, PDBe:8g46, PDBj:8g46
PDBsum8g46
PubMed36824856
UniProtQ9NXF7|DCA16_HUMAN DDB1- and CUL4-associated factor 16 (Gene Name=DCAF16)

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