Structure of PDB 6v1h Chain A Binding Site BS01

Receptor Information
>6v1h Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQTPLQEALNQLMRQLQRKDPSAFFSFPVTDFIAPGYSMIIKHPMDFSTM
KEKIKNNDYQSIEELKDNFKLMCTNAMIYNKPETIYYKAAKKLLHSGMKI
LSQERIQSLKQSIDFMA
Ligand information
Ligand IDBMF
InChIInChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKeyUYBRROMMFMPJAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
ACDLabs 12.01c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
OpenEye OEToolkits 1.7.6CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
FormulaC17 H20 N6 O4 S
NameBromosporine;
ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
ChEMBLCHEMBL3133807
DrugBank
ZINCZINC000095616589
PDB chain6v1h Chain A Residue 301 [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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PDB6v1h Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		A154 F155 F156 F158 V160 I164 N211 Y217
Binding residue
(residue number reindexed from 1)		A23 F24 F25 F27 V29 I33 N80 Y86
Annotation score1
Binding affinityMOAD: Kd=114nM
BindingDB: Kd=392nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v1h, PDBe:6v1h, PDBj:6v1h
PDBsum6v1h
PubMed32091206
UniProtQ9NPI1|BRD7_HUMAN Bromodomain-containing protein 7 (Gene Name=BRD7)

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