Structure of PDB 4qfr Chain B Binding Site BS01

Receptor Information

>4qfr Chain B (length=159) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PTVFRWTGGGKEVYLSGSFNNWSKLPLTRDQNNFVAILDLPEGEHQYKFF
VDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPILP
PHLLQVILNKSCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKY
VTTLLYKPI

Ligand information

Ligand ID

32J

InChI

InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)

InChIKey

JGMADXMPAZATOC-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O
ACDLabs 12.01	N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O
CACTVS 3.385	Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N

Formula

C20 H11 Cl N2 O3 S

Name

2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
Cl-A769662

PDB chain

4qfr Chain A Residue 606 [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	4qfr Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Resolution	3.34 Å
Binding residue (original residue number in PDB)	R83 R107 D108 V113
Binding residue (residue number reindexed from 1)	R5 R29 D30 V35
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.13,Kd=7.4nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4qfr, PDBe:4qfr, PDBj:4qfr
PDBsum	4qfr
PubMed	25066137
UniProt	P80386\|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)

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