Structure of PDB 8g46 Chain C Binding Site BS01

Receptor Information

>8g46 Chain C (length=105) Species: 9606 (Homo sapiens)

QLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMST
IKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEM
RFAKM

Ligand information

• Ligand ID: YK3
• InChI: InChI=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
• InChIKey: XORZMCOMRGZMHU-IBGZPJMESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
  CACTVS 3.385: CC[S](=O)(=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
  OpenEye OEToolkits 2.0.7: CCS(=O)(=O)Nc1ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C
  CACTVS 3.385: CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
  ACDLabs 12.01: CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
• Formula: C25 H31 N5 O4 S2
• Name: tert-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
• PDB chain: 8g46 Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8g46 Template-assisted covalent modification of DCAF16 underlies activity of BRD4 molecular glue degraders.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): W374 P375 V380 L385 L387 N433 E438 V439 M442
• Binding residue (residue number reindexed from 1): W22 P23 V28 L33 L35 N81 E86 V87 M90
• Annotation score: 1

External links

• PDB: RCSB:8g46, PDBe:8g46, PDBj:8g46
• PDBsum: 8g46
• PubMed: 36824856
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)