Structure of PDB 5t4u Chain A Binding Site BS01

Receptor Information
>5t4u 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 ID12Q
InChIInChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
InChIKeyQYEMNJMSULGQRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2ccccc2C=CC1=O
CACTVS 3.341CN1C(=O)C=Cc2ccccc12
ACDLabs 10.04O=C2C=Cc1c(cccc1)N2C
FormulaC10 H9 N O
Name1-METHYLQUINOLIN-2(1H)-ONE;
1-METHYL-2-QUINOLONE
ChEMBLCHEMBL216146
DrugBankDB04580
ZINCZINC000000336851
PDB chain5t4u Chain A Residue 802 [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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PDB5t4u Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V657 P658 N708 F714
Binding residue
(residue number reindexed from 1)		V30 P31 N81 F87
Annotation score1
Binding affinityMOAD: ic50=4800nM
PDBbind-CN: -logKd/Ki=5.32,IC50=4800nM
BindingDB: IC50=4800nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5t4u, PDBe:5t4u, PDBj:5t4u
PDBsum5t4u
PubMed28068087
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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