Structure of PDB 7blb Chain A Binding Site BS01

Receptor Information
>7blb 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]
HSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRH
RLSRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWE
EFY
Ligand information
Ligand ID9ST
InChIInChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVZAFGXCWAWRULT-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
FormulaC17 H21 Br N4 O
Name4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
ChEMBLCHEMBL4069412
DrugBank
ZINC
PDB chain7blb 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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PDB7blb Chemical probes in the BAZ2A bromodomain
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P1817 F1818 E1820 V1822 F1872 N1873
Binding residue
(residue number reindexed from 1)		P22 F23 E25 V27 F77 N78
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7blb, PDBe:7blb, PDBj:7blb
PDBsum7blb
PubMed
UniProtQ9UIF9|BAZ2A_HUMAN Bromodomain adjacent to zinc finger domain protein 2A (Gene Name=BAZ2A)

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