Structure of PDB 5f60 Chain A Binding Site BS01

Receptor Information

>5f60 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 ID

5VZ

InChI

InChI=1S/C26H34ClN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31)

InChIKey

OKUXIUAKYDKHDY-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)C
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2

Formula

C26 H34 Cl N7 O2 S

Name

~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide

PDB chain

5f60 Chain A Residue 201 [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	5f60 Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Resolution	1.35 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 L92 L94 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 L51 L53 N99 I105
Annotation score	1
Binding affinity	MOAD: Kd=43nM PDBbind-CN: -logKd/Ki=7.37,Kd=43nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5f60, PDBe:5f60, PDBj:5f60
PDBsum	5f60
PubMed	28336808
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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