Structure of PDB 5myg Chain C Binding Site BS01

Receptor Information
>5myg Chain C (length=112) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTM
KQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAV
LRQARRQAEKMG
Ligand information
Ligand IDLS8
InChIInChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
InChIKeyUEMQPCYDWCSVCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N
CACTVS 3.385COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
FormulaC19 H17 N3 O4 S
Name4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
ChEMBLCHEMBL3752151
DrugBank
ZINCZINC000254286814
PDB chain5myg Chain C 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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PDB5myg Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I652 F653 V657 P658 E661 V662 Y707 N708 F714
Binding residue
(residue number reindexed from 1)		I24 F25 V29 P30 E33 V34 Y79 N80 F86
Annotation score1
Binding affinityMOAD: Kd=31nM
BindingDB: Kd=31nM,IC50=47nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5myg, PDBe:5myg, PDBj:5myg
PDBsum5myg
PubMed28714688
UniProtP55201|BRPF1_HUMAN Peregrin (Gene Name=BRPF1)

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