Structure of PDB 4ps5 Chain A Binding Site BS01

Receptor Information
>4ps5 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 ID2TA
InChIInChI=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)
InChIKeyJOOXLOJCABQBSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
FormulaC27 H36 N6 O3 S
NameN-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
Fedratinib
ChEMBLCHEMBL1287853
DrugBankDB12500
ZINCZINC000019862646
PDB chain4ps5 Chain A Residue 201 [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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PDB4ps5 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution1.4 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 score1
Binding affinityMOAD: ic50=0.29uM
PDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
BindingDB: Kd=164nM,IC50=290nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ps5, PDBe:4ps5, PDBj:4ps5
PDBsum4ps5
PubMed24568369
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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