Structure of PDB 6lg9 Chain A Binding Site BS01

Receptor Information
>6lg9 Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDECU
InChIInChI=1S/C12H9BrN4O/c13-8-2-1-7-9(17-4-3-15-6-17)5-10(14)16-11(7)12(8)18/h1-6,18H,(H2,14,16)
InChIKeyWABMJAQUYDUNTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br
CACTVS 3.385Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1
FormulaC12 H9 Br N4 O
Name2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
ChEMBL
DrugBank
ZINC
PDB chain6lg9 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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PDB6lg9 Lead-Opt: An efficient tool for structural optimization of lead compounds
Resolution1.81 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 V87 L92 L94 Y97 C136 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 F41 V45 L50 L52 Y55 C94 Y97 N98 I104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6lg9, PDBe:6lg9, PDBj:6lg9
PDBsum6lg9
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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