Structure of PDB 5kq5 Chain B Binding Site BS01

Receptor Information
>5kq5 Chain B (length=160) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPTVFRWTGGGKEVYLSGSFNNWSKLPLTRDQNNFVAILDLPEGEHQYKF
FVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPIL
PPHLLQVILNKSCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKK
YVTTLLYKPI
Ligand information
Ligand ID6VT
InChIInChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
InChIKeyFHQXLWCFSUSXBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O)C4(CCC4)O
FormulaC19 H16 Cl N O3
Name6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid
ChEMBLCHEMBL3891221
DrugBank
ZINCZINC000205126451
PDB chain5kq5 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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PDB5kq5 Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
Resolution3.41 Å
Binding residue
(original residue number in PDB)		R83 V113
Binding residue
(residue number reindexed from 1)		R6 V36
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5kq5, PDBe:5kq5, PDBj:5kq5
PDBsum5kq5
PubMed27490827
UniProtP80386|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)

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