Structure of PDB 4z6h Chain B Binding Site BS01

Receptor Information
>4z6h 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 ID4L2
InChIInChI=1S/C16H18N2O2/c1-11-9-16(20)17(2)14-10-12(6-7-13(11)14)18-8-4-3-5-15(18)19/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyTVJZEYRKRPKMHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1CCCCN1c3cc2N(C)C(=O)C=C(C)c2cc3
CACTVS 3.385CN1C(=O)C=C(C)c2ccc(cc12)N3CCCCC3=O
OpenEye OEToolkits 1.9.2CC1=CC(=O)N(c2c1ccc(c2)N3CCCCC3=O)C
FormulaC16 H18 N2 O2
Name1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one
ChEMBLCHEMBL5267719
DrugBank
ZINCZINC000230499229
PDB chain4z6h Chain B 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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PDB4z6h LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G43 F44 F45 V49 I53 N100 Y106
Binding residue
(residue number reindexed from 1)		G22 F23 F24 V28 I32 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=612nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4z6h, PDBe:4z6h, PDBj:4z6h
PDBsum4z6h
PubMed25864491
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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