Structure of PDB 5n21 Chain B Binding Site BS02

Receptor Information

>5n21 Chain B (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTCRKFIKAS

Ligand information

Ligand ID

8HN

InChI

InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1

InChIKey

HZSGYGFOUDGOKL-INIZCTEOSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2
CACTVS 3.385	OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCCC5CC(=O)O)CCC(=O)N2

Formula

C22 H21 N7 O3

Name

2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid

PDB chain

5n21 Chain B Residue 202 [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	5n21 Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
Resolution	1.58 Å
Binding residue (original residue number in PDB)	M51 A52 C53 G55 Y58 Q113 E115
Binding residue (residue number reindexed from 1)	M45 A46 C47 G49 Y52 Q107 E109
Annotation score	1
Binding affinity	MOAD: Kd=1.1uM BindingDB: Kd=1100nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5n21, PDBe:5n21, PDBj:5n21
PDBsum	5n21
PubMed	28485934
UniProt	P41182\|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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