Structure of PDB 4cff Chain D Binding Site BS01

Receptor Information
>4cff Chain D (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPTVFRWTGGGKEVYLSGSFNNWSKLPLTRSHNNFVAILDLPEGEHQYKF
FVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKCQEPY
VCKPPPILPPHLLQVILNKDTGISCDPALLPEPNHVMLNHLYALSIKDGV
MVLSATHRYKKKYVTTLLYKPI
Ligand information
Ligand IDC1V
InChIInChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
InChIKeyCTESJDQKVOEUOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
ACDLabs 12.01N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O
FormulaC20 H12 N2 O3 S
Name3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
ChEMBLCHEMBL512504
DrugBank
ZINCZINC000019862631
PDB chain4cff Chain C Residue 1553 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cff Structural Basis of Ampk Regulation by Small Molecule Activators.
Resolution3.924 Å
Binding residue
(original residue number in PDB)		S108 V113
Binding residue
(residue number reindexed from 1)		S31 V36
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,Kd=0.40uM
BindingDB: Kd=487nM,EC50=390nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005515 protein binding
GO:0019901 protein kinase binding
Biological Process
GO:0006468 protein phosphorylation
GO:0006633 fatty acid biosynthetic process
GO:0007165 signal transduction
GO:0010628 positive regulation of gene expression
GO:0031669 cellular response to nutrient levels
GO:0035878 nail development
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031588 nucleotide-activated protein kinase complex
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cff, PDBe:4cff, PDBj:4cff
PDBsum4cff
PubMed24352254
UniProtQ9Y478|AAKB1_HUMAN 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=PRKAB1)

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