Structure of PDB 4qfs Chain B Binding Site BS01

Receptor Information
>4qfs Chain B (length=158) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFRWTGGGKEVYLSGSFNNWSKLPLTRDQNNFVAILDLPEGEHQYKFF
VDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPILP
PHLLQVILNKCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKYV
TTLLYKPI
Ligand information
Ligand ID32H
InChIInChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)
InChIKeyBLJQBTCHXOTSEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br
ACDLabs 12.01Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3
FormulaC14 H6 Br2 N2 O2 S
Name2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
Br2-A769662core
ChEMBL
DrugBank
ZINCZINC000098208385
PDB chain4qfs Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4qfs Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		R83 D108 V113
Binding residue
(residue number reindexed from 1)		R5 D30 V35
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.05,Kd=0.9uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4qfs, PDBe:4qfs, PDBj:4qfs
PDBsum4qfs
PubMed25066137
UniProtP80386|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)

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