Structure of PDB 3svf Chain A Binding Site BS01

Receptor Information
>3svf 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 IDWDR
InChIInChI=1S/C16H19N3O4/c1-9-14(10(2)23-18-9)11-4-5-13-12(8-11)15(22-7-6-20)19(3)16(21)17-13/h4-5,8,15,20H,6-7H2,1-3H3,(H,17,21)/t15-/m0/s1
InChIKeyPRJSSNHOEZPGMA-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C(=O)N3)C)OCCO
OpenEye OEToolkits 1.7.2Cc1c(c(on1)C)c2ccc3c(c2)C(N(C(=O)N3)C)OCCO
ACDLabs 12.01O=C3Nc2c(cc(c1c(onc1C)C)cc2)C(OCCO)N3C
CACTVS 3.370CN1[CH](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
CACTVS 3.370CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
FormulaC16 H19 N3 O4
Name(4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000098209576
PDB chain3svf Chain A Residue 1 [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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PDB3svf Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin ligand
Resolution1.975 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3svf, PDBe:3svf, PDBj:3svf
PDBsum3svf
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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