Structure of PDB 6v14 Chain A Binding Site BS01

Receptor Information
>6v14 Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SK
Ligand information
Ligand IDQMG
InChIInChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)
InChIKeyRPBMXJHQYJLPDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4
ACDLabs 12.01C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O
CACTVS 3.385CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4
FormulaC20 H19 N3 O2
Name3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
ChEMBLCHEMBL4065619
DrugBank
ZINCZINC000585672941
PDB chain6v14 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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PDB6v14 Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F160 F163 V165 I169 N216 Y222
Binding residue
(residue number reindexed from 1)		F23 F26 V28 I32 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=82nM
BindingDB: Kd=33nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6v14, PDBe:6v14, PDBj:6v14
PDBsum6v14
PubMed32091206
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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