Structure of PDB 6q3z Chain B Binding Site BS01

Receptor Information

>6q3z Chain B (length=124) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELP

Ligand information

• Ligand ID: HG8
• InChI: InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
• InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCC1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
  CACTVS 3.385: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
  OpenEye OEToolkits 2.0.6: CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
  CACTVS 3.385: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
• Formula: C29 H38 N6 O2 S
• Name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
• ChEMBL: CHEMBL4449858
• PDB chain: 6q3z Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6q3z Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 V87 L92 I146
• Binding residue (residue number reindexed from 1): W40 P41 Q44 V46 L51 I105
• Annotation score: 1
• Binding affinity: MOAD: Kd=44nM
  BindingDB: Kd=44nM,IC50=260nM

External links

• PDB: RCSB:6q3z, PDBe:6q3z, PDBj:6q3z
• PDBsum: 6q3z
• PubMed: 30789735
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)