Structure of PDB 6e4u Chain B Binding Site BS01

Receptor Information

>6e4u Chain B (length=161) Species: 10116 (Rattus norvegicus)

ARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRSQNNFVAILDLPEGEHQYK
FFVDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPI
LPPHLLQVILNKSCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKK
KYVTTLLYKPI

Ligand information

• Ligand ID: HU7
• InChI: InChI=1S/C23H24ClN3O9/c1-27(2)15-5-4-9(20(26-15)34-3)10-6-11-12(8-25-14(11)7-13(10)24)22(33)36-23-18(30)16(28)17(29)19(35-23)21(31)32/h4-8,16-19,23,25,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,19-,23-/m0/s1
• InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
  CACTVS 3.385: COc1nc(ccc1c2cc3c([nH]cc3C(=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)cc2Cl)N(C)C
  ACDLabs 12.01: n2c4cc(c(c1c(nc(cc1)N(C)C)OC)cc4c(c2)C(=O)OC3C(C(O)C(C(O3)C(=O)O)O)O)Cl
  OpenEye OEToolkits 2.0.6: CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
  CACTVS 3.385: COc1nc(ccc1c2cc3c([nH]cc3C(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)cc2Cl)N(C)C
• Formula: C23 H24 Cl N3 O9
• Name: 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid
• ChEMBL: CHEMBL4250253
• PDB chain: 6e4u Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e4u 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).
• Resolution: 3.27 Å
• Binding residue (original residue number in PDB): R83 N110 N111 V113
• Binding residue (residue number reindexed from 1): R7 N34 N35 V37
• Annotation score: 1

External links

• PDB: RCSB:6e4u, PDBe:6e4u, PDBj:6e4u
• PDBsum: 6e4u
• PubMed: 30036059
• UniProt: P80386|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)