Structure of PDB 7zwo Chain A Binding Site BS02

Receptor Information

>7zwo 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 ID

KCB

InChI

InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1

InChIKey

XHWFJRJOAPEGCX-JKSUJKDBSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1OC)OC)C2CC(Nc3n2ncn3)c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1OC)OC)[C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl
CACTVS 3.385	COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC

Formula

C20 H21 Cl N4 O3

Name

(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

PDB chain

7zwo Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7zwo Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
Resolution	1.39 Å
Binding residue (original residue number in PDB)	M51 A52 C53 G55 Y58 Q113
Binding residue (residue number reindexed from 1)	M47 A48 C49 G51 Y54 Q109
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7zwo, PDBe:7zwo, PDBj:7zwo
PDBsum	7zwo
PubMed	36329085
UniProt	P41182\|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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