Structure of PDB 5mge Chain A Binding Site BS01

Receptor Information
>5mge Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFKV
Ligand information
Ligand ID7MX
InChIInChI=1S/C9H10ClNO3/c1-3-14-9(13)6-5-11(2)8(12)4-7(6)10/h4-5H,3H2,1-2H3
InChIKeyWGSWOEOJYNQPRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C1=CN(C(=O)C=C1Cl)C
CACTVS 3.385CCOC(=O)C1=CN(C)C(=O)C=C1Cl
FormulaC9 H10 Cl N O3
Nameethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
ChEMBLCHEMBL4166955
DrugBank
ZINCZINC000021993459
PDB chain5mge Chain A Residue 2001 [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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PDB5mge Discovery of BAZ2A bromodomain ligands.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P1888 F1889 V1893 V1898 N1944
Binding residue
(residue number reindexed from 1)		P33 F34 V38 V43 N89
Annotation score1
Binding affinityMOAD: Kd=87uM
PDBbind-CN: -logKd/Ki=4.06,Kd=87uM
BindingDB: Kd=87000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mge, PDBe:5mge, PDBj:5mge
PDBsum5mge
PubMed28837921
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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