Structure of PDB 5t4v Chain A Binding Site BS01

Receptor Information
>5t4v 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 IDN48
InChIInChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3
InChIKeyOHKRNOLZIOHQBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C
CACTVS 3.385COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N
ACDLabs 12.01O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
FormulaC19 H17 N3 O4 S
Name4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
ChEMBLCHEMBL4096095
DrugBank
ZINCZINC000584905781
PDB chain5t4v 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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PDB5t4v Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V657 P658 E661 N708 F714
Binding residue
(residue number reindexed from 1)		V30 P31 E34 N81 F87
Annotation score1
Binding affinityMOAD: ic50=60nM
PDBbind-CN: -logKd/Ki=7.22,IC50=60nM
BindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5t4v, PDBe:5t4v, PDBj:5t4v
PDBsum5t4v
PubMed28068087
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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