Structure of PDB 8q34 Chain D Binding Site BS01

Receptor Information
>8q34 Chain D (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDIX4
InChIInChI=1S/C12H14N6O/c1-12(17-18-12)5-4-10(19)14-7-9-15-8-3-2-6-13-11(8)16-9/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,13,15,16)
InChIKeyNHWWLVCZMAELEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1
OpenEye OEToolkits 2.0.7CC1(N=N1)CCC(=O)NCc2[nH]c3cccnc3n2
FormulaC12 H14 N6 O
Name~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain8q34 Chain D Residue 702 [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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PDB8q34 Mapping protein binding sites by photoreactive fragment pharmacophores
Resolution1.48 Å
Binding residue
(original residue number in PDB)		V87 L94 N140 I146
Binding residue
(residue number reindexed from 1)		V46 L53 N99 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8q34, PDBe:8q34, PDBj:8q34
PDBsum8q34
PubMed39085342
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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