Structure of PDB 5etb Chain A Binding Site BS01

Receptor Information
>5etb Chain A (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFT
MKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGA
VLRQARRQAEKM
Ligand information
Ligand ID5RO
InChIInChI=1S/C11H11NO/c1-7-4-3-5-9-10(8(2)13)6-12-11(7)9/h3-6,12H,1-2H3
InChIKeyLJRVPYJAWOKMGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1cccc2c1[nH]cc2C(=O)C
CACTVS 3.385CC(=O)c1c[nH]c2c(C)cccc12
FormulaC11 H11 N O
Name1-(7-methyl-1~{H}-indol-3-yl)ethanone
ChEMBLCHEMBL3817859
DrugBank
ZINCZINC000021982353
PDB chain5etb Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5etb Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		F653 V657 F714
Binding residue
(residue number reindexed from 1)		F26 V30 F87
Annotation score1
Binding affinityMOAD: Kd=29uM
PDBbind-CN: -logKd/Ki=4.54,Kd=29uM
BindingDB: Kd=29000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5etb, PDBe:5etb, PDBj:5etb
PDBsum5etb
PubMed27167503
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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