Structure of PDB 5ad3 Chain A Binding Site BS01

Receptor Information
>5ad3 Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDK6K
InChIInChI=1S/C26H30N10O3/c1-33(23-10-8-21-27-29-25(37-2)35(21)31-23)16-17-39-20-6-4-18(5-7-20)19-12-14-34(15-13-19)24-11-9-22-28-30-26(38-3)36(22)32-24/h4-11,19H,12-17H2,1-3H3
InChIKeyLQHDIGAYVSAVRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(CC4)c5ccc6nnc(OC)n6n5
OpenEye OEToolkits 1.7.6CN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n5)OC
FormulaC26 H30 N10 O3
Name3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
ChEMBL
DrugBank
ZINCZINC000584905568
PDB chain5ad3 Chain B Residue 1169 [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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PDB5ad3 Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Resolution1.49 Å
Binding residue
(original residue number in PDB)		W81 F83 N140 I146
Binding residue
(residue number reindexed from 1)		W40 F42 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ad3, PDBe:5ad3, PDBj:5ad3
PDBsum5ad3
PubMed27775716
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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