Structure of PDB 7q7s Chain A Binding Site BS02

Receptor Information
>7q7s Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMA
VMATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand ID97S
InChIInChI=1S/C19H18ClN5O/c1-4-22-17-11(2)19(26)25(3)16-6-5-12(9-13(16)17)24-15-7-8-23-18(20)14(15)10-21/h5-9,22H,4H2,1-3H3,(H,23,24)
InChIKeyAAVLXLCJTOLPIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7CCNC1=C(C(=O)N(c2c1cc(cc2)Nc3ccnc(c3C#N)Cl)C)C
FormulaC19 H18 Cl N5 O
Name2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
ChEMBLCHEMBL5198634
DrugBank
ZINC
PDB chain7q7s 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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PDB7q7s Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 S54 G55 Y58 Q113 M114 E115
Binding residue
(residue number reindexed from 1)		M47 A48 C49 S50 G51 Y54 Q109 M110 E111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7q7s, PDBe:7q7s, PDBj:7q7s
PDBsum7q7s
PubMed35657291
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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