Structure of PDB 6q3y Chain B Binding Site BS01

Receptor Information

>6q3y Chain B (length=124) Species: 9606 (Homo sapiens)

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT

Ligand information

• Ligand ID: HG5
• InChI: InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
• InChIKey: TWABWUVZWXSPTC-RUZDIDTESA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCC1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
  CACTVS 3.385: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
  CACTVS 3.385: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4ccccc4)c3n2)C5CCN(C)CC5
  OpenEye OEToolkits 2.0.6: CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3ccccc3)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
• Formula: C30 H38 N6 O2
• Name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
• ChEMBL: CHEMBL4469087
• PDB chain: 6q3y Chain B Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6q3y Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): W81 P82 Q85 V87 L92 Y97 D145 I146
• Binding residue (residue number reindexed from 1): W39 P40 Q43 V45 L50 Y55 D103 I104
• Annotation score: 1
• Binding affinity: MOAD: Kd=54nM
  BindingDB: IC50=540nM,Kd=54nM

External links

• PDB: RCSB:6q3y, PDBe:6q3y, PDBj:6q3y
• PDBsum: 6q3y
• PubMed: 30789735
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)