Structure of PDB 3mxf Chain A Binding Site BS01

Receptor Information

>3mxf Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: JQ1
• InChI: InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1
• InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-O
• SMILES:
  OpenEye OEToolkits 1.7.0: Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
  CACTVS 3.370: Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
  OpenEye OEToolkits 1.7.0: Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C
  CACTVS 3.370: Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
  ACDLabs 12.01: O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
• Formula: C23 H26 Cl N4 O2 S
• Name: (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
• ZINC: ZINC000103547034
• PDB chain: 3mxf Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mxf Selective inhibition of BET bromodomains.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W81 P82 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 L51 L53 N99 I105 M108
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.31,Kd=49nM

External links

• PDB: RCSB:3mxf, PDBe:3mxf, PDBj:3mxf
• PDBsum: 3mxf
• PubMed: 20871596
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)