Structure of PDB 4o75 Chain A Binding Site BS01

Receptor Information
>4o75 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 ID2RC
InChIInChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
InChIKeyGKDRMWXFWHEQQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC
ACDLabs 12.01Fc1cnc(nc1Nc2nc3N(C(=O)C(Oc3cc2)(C)C)COP(=O)(O)O)Nc4cc(OC)c(OC)c(OC)c4
OpenEye OEToolkits 1.7.6CC1(C(=O)N(c2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)COP(=O)(O)O)C
FormulaC23 H26 F N6 O9 P
Name[6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate;
Fostamatinib
ChEMBLCHEMBL2103830
DrugBankDB12010
ZINCZINC000043131420
PDB chain4o75 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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PDB4o75 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)
W81 P82 K91 L92 Y97 Y139 N140
Binding residue
(residue number reindexed from 1)
W40 P41 K50 L51 Y56 Y98 N99
Annotation score1
Binding affinityMOAD: ic50=21uM
PDBbind-CN: -logKd/Ki=4.68,IC50=21uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4o75, PDBe:4o75, PDBj:4o75
PDBsum4o75
PubMed24568369
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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