Structure of PDB 5ei4 Chain A Binding Site BS01

Receptor Information
>5ei4 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 ID5NV
InChIInChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
InChIKeyHZXIXZPCCYPTDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
OpenEye OEToolkits 2.0.4CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N
FormulaC17 H17 Cl N8 O2 S
Name8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
ChEMBLCHEMBL3774900
DrugBank
ZINCZINC000263620542
PDB chain5ei4 Chain A Residue 202 [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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PDB5ei4 Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 L92 N140
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 V46 D47 L51 N99
Annotation score1
Binding affinityMOAD: ic50=26.4uM
PDBbind-CN: -logKd/Ki=4.58,IC50=26.4uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ei4, PDBe:5ei4, PDBj:5ei4
PDBsum5ei4
PubMed26735842
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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