Structure of PDB 5mgl Chain A Binding Site BS01

Receptor Information
>5mgl Chain A (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLL
RGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY
Ligand information
Ligand ID7MU
InChIInChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
InChIKeyBGVBBMZMEKXUTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc(Cl)ccn1
OpenEye OEToolkits 2.0.6CNC(=O)c1cc(ccn1)Cl
FormulaC7 H7 Cl N2 O
Name4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
ChEMBLCHEMBL4163507
DrugBank
ZINCZINC000001389101
PDB chain5mgl Chain A Residue 1901 [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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PDB5mgl Discovery of BAZ2A bromodomain ligands.
Resolution2.651 Å
Binding residue
(original residue number in PDB)		P1817 F1818 V1822 V1827 N1873
Binding residue
(residue number reindexed from 1)		P19 F20 V24 V29 N75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BindingDB: Kd=>500000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mgl, PDBe:5mgl, PDBj:5mgl
PDBsum5mgl
PubMed28837921
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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