Structure of PDB 4ogj Chain A Binding Site BS01

Receptor Information

>4ogj 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

2TA

InChI

InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

InChIKey

JOOXLOJCABQBSG-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
OpenEye OEToolkits 1.7.6	Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
CACTVS 3.385	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C

Formula

C27 H36 N6 O3 S

Name

N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
Fedratinib

PDB chain

4ogj Chain A Residue 203 [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	4ogj Dual kinase-bromodomain inhibitors for rationally designed polypharmacology.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 L94 N140
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 L53 N99
Annotation score	1
Binding affinity	MOAD: Kd=164nM PDBbind-CN: -logKd/Ki=6.79,Kd=164nM BindingDB: Kd=164nM,IC50=290nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4ogj, PDBe:4ogj, PDBj:4ogj
PDBsum	4ogj
PubMed	24584101
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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