Structure of PDB 5x4p Chain A Binding Site BS01

Receptor Information

>5x4p Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTV
LMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLRE
GNIMAVMATAMYLQMEHVVDTCRKFIKASE

Ligand information

InChI=1S/C12H9ClN4O/c13-9-5-14-6-15-12(9)16-8-1-2-10-7(3-8)4-11(18)17-10/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)

XGLOINXVRYWOSM-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Clc1cncnc1Nc2ccc3NC(=O)Cc3c2
OpenEye OEToolkits 2.0.6	c1cc2c(cc1Nc3c(cncn3)Cl)CC(=O)N2

Formula

C12 H9 Cl N4 O

Name

5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one

PDB chain

5x4p Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	5x4p Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
Resolution	2.06 Å
Binding residue (original residue number in PDB)	N21 L25 R28
Binding residue (residue number reindexed from 1)	N22 L26 R29
Annotation score	1
Binding affinity	MOAD: Kd=9.3uM PDBbind-CN: -logKd/Ki=5.03,Kd=9.3uM BindingDB: Kd=9300nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5x4p, PDBe:5x4p, PDBj:5x4p
PDBsum	5x4p
PubMed	28471657
UniProt	P41182\|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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