Structure of PDB 6e4t Chain B Binding Site BS01

Receptor Information
>6e4t Chain B (length=159) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFRWTGGGKEVYLSGSFNNWSKLPLTRSQNNFVAILDLPEGEHQYKFF
VDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPILP
PHLLQVILNKSCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKY
VTTLLYKPI
Ligand information
Ligand IDHTV
InChIInChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
InChIKeyLTLTUJCGZGVBTO-DCIKREJASA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
ACDLabs 12.01c4c(ccc(c1cc2c(cc1Cl)ncc2C(=O)OC3C(C(O)C(C(O3)C(O)=O)O)O)c4)C5(CCC5)O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5(CCC5)O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5(CCC5)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(Cl)c(cc23)c4ccc(cc4)C5(O)CCC5
FormulaC25 H24 Cl N O9
Name1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
ChEMBLCHEMBL4249790
DrugBank
ZINC
PDB chain6e4t 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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PDB6e4t Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R83 T106 S108 V113
Binding residue
(residue number reindexed from 1)		R5 T28 S30 V35
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,Kd=8.96nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6e4t, PDBe:6e4t, PDBj:6e4t
PDBsum6e4t
PubMed30036059
UniProtP80386|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)

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