Structure of PDB 6yqp Chain A Binding Site BS01

Receptor Information

>6yqp Chain A (length=126) Species: 9606 (Homo sapiens)

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: P8N
• InChI: InChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1
• InChIKey: VXVJYUDHNXUFIO-NWMLYGLHSA-N
• SMILES:
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(C=CC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
  OpenEye OEToolkits 2.0.7: Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)C=CC(=O)NO)c5ccc(cc5)Cl)C
  OpenEye OEToolkits 2.0.7: Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)/C=C/C(=O)NO)c5ccc(cc5)Cl)C
  CACTVS 3.385: Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
• Formula: C29 H27 Cl N6 O3 S
• Name: (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide;
  TW22
• ChEMBL: CHEMBL5179492
• PDB chain: 6yqp Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6yqp Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): W81 P82 L92 L94 N140 D145 I146 M149
• Binding residue (residue number reindexed from 1): W39 P40 L50 L52 N98 D103 I104 M107
• Annotation score: 1
• Binding affinity: MOAD: ic50=1.35uM

External links

• PDB: RCSB:6yqp, PDBe:6yqp, PDBj:6yqp
• PDBsum: 6yqp
• PubMed: 32599645
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)