Structure of PDB 5fg4 Chain A Binding Site BS01

Receptor Information
>5fg4 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKMG
Ligand information
Ligand ID5XE
InChIInChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
InChIKeyYUNQZQREIHWDQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2N(C)C(=O)N(C)c2cc1N[S](=O)(=O)c3ccc(Br)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1S(=O)(=O)Nc2cc3c(cc2OC)N(C(=O)N3C)C)Br
FormulaC17 H18 Br N3 O4 S
Name4-bromanyl-~{N}-(6-methoxy-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-2-methyl-benzenesulfonamide
ChEMBLCHEMBL3770173
DrugBank
ZINCZINC000028049103
PDB chain5fg4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5fg4 Crystal structure of the bromodomain of human BRPF1 in complex with OF-1 chemical probe
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 E661 V662 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I25 F26 V30 P31 E34 V35 Y80 N81 F87
Annotation score1
Binding affinityBindingDB: IC50=270nM,Kd=100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5fg4, PDBe:5fg4, PDBj:5fg4
PDBsum5fg4
PubMed
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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