Structure of PDB 5mgk Chain A Binding Site BS01

Receptor Information
>5mgk Chain A (length=103) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRE
RLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWE
EFY
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 chain5mgk 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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PDB5mgk Discovery of BAZ2A bromodomain ligands.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		P1817 F1818 V1822 N1873 V1879
Binding residue
(residue number reindexed from 1)		P22 F23 V27 N78 V84
Annotation score1
Binding affinityMOAD: Kd=100uM
PDBbind-CN: -logKd/Ki=4.00,Kd=100uM
BindingDB: Kd=100000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mgk, PDBe:5mgk, PDBj:5mgk
PDBsum5mgk
PubMed28837921
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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