Structure of PDB 3p5o Chain A Binding Site BS01

Receptor Information

>3p5o Chain A (length=127) Species: 9606 (Homo sapiens)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

• Ligand ID: EAM
• InChI: InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
• InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
• SMILES:
  ACDLabs 12.01: Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
  OpenEye OEToolkits 1.7.0: CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
  OpenEye OEToolkits 1.7.0: CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
  CACTVS 3.370: CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
  CACTVS 3.370: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
• Formula: C22 H22 Cl N5 O2
• Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• ChEMBL: CHEMBL1232461
• DrugBank: DB16239
• ZINC: ZINC000058655571
• PDB chain: 3p5o Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p5o Suppression of inflammation by a synthetic histone mimic
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): W81 P82 F83 L92 L94 N140 I146 M149
• Binding residue (residue number reindexed from 1): W40 P41 F42 L51 L53 N99 I105 M108
• Annotation score: 1
• Binding affinity: MOAD: Kd=55.2nM
  PDBbind-CN: -logKd/Ki=7.26,Kd=55.2nM
  BindingDB: IC50=190nM,Ki=50nM,Kd=99nM

External links

• PDB: RCSB:3p5o, PDBe:3p5o, PDBj:3p5o
• PDBsum: 3p5o
• PubMed: 21068722
• UniProt: O60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)