Structure of PDB 6c9g Chain B Binding Site BS01

Receptor Information

>6c9g Chain B (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PAQARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRDHNNFVAILDLPEGEH
QYKFFVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKH
QEPYVCKRAPPILPPHLLQVILNKDTGISCDPALLPEPNHVMLNHLYALS
IKDGVMVLSATHRYKKKYVTTLLYKPI

Ligand information

Ligand ID

R93

InChI

InChI=1S/C27H20ClN3O4/c1-15-6-11-18(12-20(15)26(33)31-34)35-27-29-23-13-21(22(28)14-24(23)30-27)17-9-7-16(8-10-17)19-4-2-3-5-25(19)32/h2-14,32,34H,1H3,(H,29,30)(H,31,33)

InChIKey

YSNIPFQCRHRGSO-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(NO)c1cc(ccc1C)Oc2nc3c(n2)cc(c(c3)Cl)c5ccc(c4c(cccc4)O)cc5
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1C(=O)NO)Oc2[nH]c3cc(c(cc3n2)c4ccc(cc4)c5ccccc5O)Cl
CACTVS 3.385	Cc1ccc(Oc2[nH]c3cc(Cl)c(cc3n2)c4ccc(cc4)c5ccccc5O)cc1C(=O)NO

Formula

C27 H20 Cl N3 O4

Name

5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-benzimidazol-2-yl]oxy}-N-hydroxy-2-methylbenzamide

ChEMBL

DrugBank

ZINC

PDB chain

6c9g Chain A Residue 601 [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	6c9g Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	R83 T106 V113
Binding residue (residue number reindexed from 1)	R10 T33 V40
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6c9g, PDBe:6c9g, PDBj:6c9g
PDBsum	6c9g
PubMed	30478170
UniProt	Q9Y478\|AAKB1_HUMAN 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=PRKAB1)

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