Structure of PDB 6c9j Chain B Binding Site BS01

Receptor Information
>6c9j Chain B (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAQARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRDHNNFVAILDLPEGEH
QYKFFVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQQE
PYVCRAPPILPPHLLQVILNKDTGISCDPALLPEPNHVMLNHLYALSIKD
GVMVLSATHRYKKKYVTTLLYKPI
Ligand information
Ligand IDR34
InChIInChI=1S/C24H19ClN4O3/c1-13-3-5-16(10-17(13)23(30)28-31)32-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-29(22)2/h3-12,31H,1-2H3,(H,26,27)(H,28,30)
InChIKeySCEVBRBKKQZTKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(=O)NO
ACDLabs 12.01c15c(ccc(c1)c2c(Cl)cc3c(c2)nc(n3)Oc4cc(c(cc4)C)C(=O)NO)n(C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1C(=O)NO)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl
FormulaC24 H19 Cl N4 O3
Name5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain6c9j Chain A Residue 601 [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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PDB6c9j Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		R83 D108 V113 I115
Binding residue
(residue number reindexed from 1)		R10 D35 V40 I42
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6c9j, PDBe:6c9j, PDBj:6c9j
PDBsum6c9j
PubMed30478170
UniProtQ9Y478|AAKB1_HUMAN 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=PRKAB1)

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