Structure of PDB 4lrg Chain A Binding Site BS01

Receptor Information

>4lrg Chain A (length=128) Species: 9606 (Homo sapiens)

GSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: 1XB
• InChI: InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
• InChIKey: DRSQZZRFHBWKKZ-AWEZNQCLSA-N
• SMILES:
  ACDLabs 12.01: Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=NC(c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
  OpenEye OEToolkits 1.7.6: Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
  CACTVS 3.385: Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
  CACTVS 3.385: Cc1sc2c3c(C)noc3[CH](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
• Formula: C20 H18 Cl N3 O2 S
• Name: 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
• ChEMBL: CHEMBL2431090
• ZINC: ZINC000096284467
• PDB chain: 4lrg Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lrg Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): W81 P82 V87 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W41 P42 V47 L52 L54 N100 I106 M109
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.026uM
  BindingDB: IC50=26nM

External links

• PDB: RCSB:4lrg, PDBe:4lrg, PDBj:4lrg
• PDBsum: 4lrg
• PubMed: 24900758
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)