Structure of PDB 7zwz Chain A Binding Site BS02

Receptor Information
>7zwz 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 IDK6I
InChIInChI=1S/C19H20FN5O2S/c1-12(2)7-10-25-18(27)16-17(22-9-8-21-16)24-19(25)28-11-15(26)23-14-6-4-3-5-13(14)20/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,26)
InChIKeySNKVFQSPLUKPPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3ccccc3F
CACTVS 3.385CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)Nc3ccccc3F
FormulaC19 H20 F N5 O2 S
Name~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide
ChEMBL
DrugBank
ZINCZINC000006818638
PDB chain7zwz 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7zwz Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 S54 G55 Y58 Q113 E115 H116
Binding residue
(residue number reindexed from 1)		M47 A48 C49 S50 G51 Y54 Q109 E111 H112
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7zwz, PDBe:7zwz, PDBj:7zwz
PDBsum7zwz
PubMed36329085
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

[Back to BioLiP]