Structure of PDB 5c7n Chain A Binding Site BS01

Receptor Information

>5c7n Chain A (length=112) Species: 9606 (Homo sapiens)

MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKM

Ligand information

• Ligand ID: BMF
• InChI: InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
• InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
  ACDLabs 12.01: c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
  OpenEye OEToolkits 1.7.6: CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
• Formula: C17 H20 N6 O4 S
• Name: Bromosporine;
  ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
• ChEMBL: CHEMBL3133807
• ZINC: ZINC000095616589
• PDB chain: 5c7n Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5c7n Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): V657 P658 V662 Y707 N708 F714
• Binding residue (residue number reindexed from 1): V30 P31 V35 Y80 N81 F87
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.27uM
  PDBbind-CN: -logKd/Ki=6.57,Kd=0.27uM
  BindingDB: IC50=141nM

External links

• PDB: RCSB:5c7n, PDBe:5c7n, PDBj:5c7n
• PDBsum: 5c7n
• PubMed: 27167503
• UniProt: P55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)