Structure of PDB 6v0s Chain B Binding Site BS01

Receptor Information
>6v0s Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS
Ligand information
Ligand IDEAE
InChIInChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
InChIKeyBGVLELSCIHASRV-QPEQYQDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2cc(ccc2SC1=CC(=O)C)OC
CACTVS 3.385CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
OpenEye OEToolkits 2.0.6CCN\1c2cc(ccc2S/C1=C\C(=O)C)OC
CACTVS 3.385CCN1/C(Sc2ccc(OC)cc12)=C/C(C)=O
FormulaC13 H15 N O2 S
Name(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
ChEMBLCHEMBL408982
DrugBank
ZINCZINC000004793192
PDB chain6v0s Chain B 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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PDB6v0s Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F160 F161 V165 I169 N216 Y222
Binding residue
(residue number reindexed from 1)		F23 F24 V28 I32 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=16000nM
BindingDB: Kd=16000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v0s, PDBe:6v0s, PDBj:6v0s
PDBsum6v0s
PubMed32091206
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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