Structure of PDB 5kdh Chain A Binding Site BS01

Receptor Information
>5kdh 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 ID6RX
InChIInChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)/t12-/m1/s1
InChIKeyMUOCQMZJLRQTRD-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCN1C2=C([C@@H](C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)OC3
CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)OC3
OpenEye OEToolkits 2.0.5CCN1C2=C(C(C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)NC1=O
FormulaC18 H17 N3 O4
Name(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
ChEMBL
DrugBank
ZINCZINC000004495931
PDB chain5kdh 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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PDB5kdh BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W81 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 L51 N99 I105
Annotation score1
Binding affinityMOAD: Ki=0.37uM
BindingDB: IC50=900nM,Kd=840nM,Ki=370nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kdh, PDBe:5kdh, PDBj:5kdh
PDBsum5kdh
PubMed28535045
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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