Structure of PDB 6bn7 Chain C Binding Site BS01

Receptor Information

>6bn7 Chain C (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: RN3
• InChI: InChI=1S/C43H45ClN8O9S/c1-23-34-36(25-13-15-26(44)16-14-25)47-28(21-33(55)60-3)38-50-49-24(2)51(38)43(34)62-37(23)40(57)46-20-9-7-5-4-6-8-19-45-32(54)22-61-30-12-10-11-27-35(30)42(59)52(41(27)58)29-17-18-31(53)48-39(29)56/h10-16,28-29H,4-9,17-22H2,1-3H3,(H,45,54)(H,46,57)(H,48,53,56)/t28-,29-/m0/s1
• InChIKey: ZIHIUFZFPMILIG-VMPREFPWSA-N
• SMILES:
  CACTVS 3.385: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)c56
  ACDLabs 12.01: n6c(C)n7c4c(c(c(C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C2=O)C3C(=O)NC(CC3)=O)s4)C)C(c5ccc(cc5)Cl)=NC(c7n6)CC(OC)=O
  OpenEye OEToolkits 2.0.6: Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)[C@H]5CCC(=O)NC5=O)-n6c(nnc6[C@@H](N=C2c7ccc(cc7)Cl)CC(=O)OC)C
  CACTVS 3.385: COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(sc3n4c(C)nnc14)C(=O)NCCCCCCCCNC(=O)COc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56
  OpenEye OEToolkits 2.0.6: Cc1c2c(sc1C(=O)NCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C4=O)C5CCC(=O)NC5=O)-n6c(nnc6C(N=C2c7ccc(cc7)Cl)CC(=O)OC)C
• Formula: C43 H45 Cl N8 O9 S
• PDB chain: 6bn7 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6bn7 Plasticity in binding confers selectivity in ligand-induced protein degradation.
• Resolution: 3.501 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 Q44 N99 I105
• Annotation score: 1

External links

• PDB: RCSB:6bn7, PDBe:6bn7, PDBj:6bn7
• PDBsum: 6bn7
• PubMed: 29892083
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)