Structure of PDB 5i88 Chain A Binding Site BS01

Receptor Information

>5i88 Chain A (length=126) Species: 9606 (Homo sapiens)

STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

• Ligand ID: 69G
• InChI: InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4-10,12-13,21H,11H2,1-3H3/b5-4+
• InChIKey: RJEMCUZKQLRUIS-SNAWJCMRSA-N
• SMILES:
  CACTVS 3.385: C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
  OpenEye OEToolkits 2.0.4: C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
  CACTVS 3.385: CC=CCN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[nH]c3C1=O
  ACDLabs 12.01: C(\C=C\C)N1C(c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O
  OpenEye OEToolkits 2.0.4: CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
• Formula: C20 H21 N3 O2
• Name: 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
• ChEMBL: CHEMBL4519632
• ZINC: ZINC000584904833
• PDB chain: 5i88 Chain A Residue 205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5i88 Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): W81 P82 F83 V87 L92 N140 I146
• Binding residue (residue number reindexed from 1): W40 P41 F42 V46 L51 N99 I105
• Annotation score: 1
• Binding affinity: MOAD: Kd=250nM
  PDBbind-CN: -logKd/Ki=6.60,Kd=250nM

External links

• PDB: RCSB:5i88, PDBe:5i88, PDBj:5i88
• PDBsum: 5i88
• PubMed: 27219867
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)