Structure of PDB 5f2p Chain A Binding Site BS01

Receptor Information
>5f2p Chain A (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 ID5TY
InChIInChI=1S/C10H12N4O/c1-13(2)10-11-6-7-8(12-10)4-5-14(3)9(7)15/h4-6H,1-3H3
InChIKeyYKBGUFTWJZHVCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1C=Cc2c(cnc(n2)N(C)C)C1=O
CACTVS 3.385CN(C)c1ncc2C(=O)N(C)C=Cc2n1
FormulaC10 H12 N4 O
Name2-(dimethylamino)-6-methyl-pyrido[4,3-d]pyrimidin-5-one
ChEMBLCHEMBL3824040
DrugBank
ZINCZINC000064557077
PDB chain5f2p 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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PDB5f2p Structure-Based Design of an in Vivo Active Selective BRD9 Inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F44 F45 V49 I53 N100 Y106
Binding residue
(residue number reindexed from 1)		F23 F24 V28 I32 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=37.5uM
PDBbind-CN: -logKd/Ki=4.43,Kd=37.5uM
BindingDB: Kd=37500nM,IC50=48900nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5f2p, PDBe:5f2p, PDBj:5f2p
PDBsum5f2p
PubMed26914985
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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