Structure of PDB 5ku3 Chain A Binding Site BS01

Receptor Information

>5ku3 Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE

Ligand information

Ligand ID

6XH

InChI

InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1

InChIKey

NKOJNOBJGYTLLZ-KRWDZBQOSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5	CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
OpenEye OEToolkits 2.0.5	CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
CACTVS 3.385	Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2

Formula

C22 H25 F N6 O2

Name

1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

PDB chain

5ku3 Chain A Residue 211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ku3 Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
Resolution	1.14 Å
Binding residue (original residue number in PDB)	W81 L92 Y139 I146
Binding residue (residue number reindexed from 1)	W40 L51 Y98 I105
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.89,IC50=13uM BindingDB: IC50=10510nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5ku3, PDBe:5ku3, PDBj:5ku3
PDBsum	5ku3
PubMed	27682507
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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