Structure of PDB 5mgf Chain A Binding Site BS01

Receptor Information
>5mgf 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 ID7MW
InChIInChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3
InChIKeyGMDIDIYLWBUNEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)c1c[nH]c(c1)C(=O)OC
OpenEye OEToolkits 2.0.6CCC(=O)c1cc([nH]c1)C(=O)OC
FormulaC9 H11 N O3
Namemethyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
ChEMBLCHEMBL4171398
DrugBank
ZINCZINC000032911325
PDB chain5mgf 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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PDB5mgf Discovery of BAZ2A bromodomain ligands.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F1889 V1893 N1944 I1950
Binding residue
(residue number reindexed from 1)		F34 V38 N89 I95
Annotation score1
Binding affinityMOAD: Kd=54uM
PDBbind-CN: -logKd/Ki=4.27,Kd=54uM
BindingDB: Kd=54000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mgf, PDBe:5mgf, PDBj:5mgf
PDBsum5mgf
PubMed28837921
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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