Structure of PDB 4nrc Chain A Binding Site BS01

Receptor Information
>4nrc Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFK
Ligand information
Ligand ID2LY
InChIInChI=1S/C8H9NO3S/c1-9-8(10)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3,(H,9,10)
InChIKeyMXUQWUJJYQPEJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNC(=O)c1c2c(cs1)OCCO2
ACDLabs 12.01O=C(c1scc2OCCOc12)NC
CACTVS 3.385CNC(=O)c1scc2OCCOc12
FormulaC8 H9 N O3 S
NameN-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
ChEMBLCHEMBL3110245
DrugBank
ZINCZINC000013466601
PDB chain4nrc 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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PDB4nrc Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		P1888 F1889
Binding residue
(residue number reindexed from 1)		P33 F34
Annotation score1
Binding affinityMOAD: ic50=241uM
PDBbind-CN: -logKd/Ki=3.62,IC50=241uM
BindingDB: IC50=241000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4nrc, PDBe:4nrc, PDBj:4nrc
PDBsum4nrc
PubMed24304323
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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