Structure of PDB 6e4w Chain B Binding Site BS01

Receptor Information

>6e4w Chain B (length=159) Species: 10116 (Rattus norvegicus)

PTVFRWTGGGKEVYLSGSFNNWSKLPLTRSQNNFVAILDLPEGEHQYKFF
VDGQWTHDPSEPIVTSQLGTVNNIIQVKKTDFEVFDALMVDSQKAPPILP
PHLLQVILNKSCDPALLPEPNHVMLNHLYALSIKDGVMVLSATHRYKKKY
VTTLLYKPI

Ligand information

• Ligand ID: HUG
• InChI: InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1
• InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
• SMILES:
  ACDLabs 12.01: c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5
  OpenEye OEToolkits 2.0.6: c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F)[C@@H]5CCCCO5
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[CH]5CCCCO5
  OpenEye OEToolkits 2.0.6: c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)F)C5CCCCO5
  CACTVS 3.385: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCCO5
• Formula: C26 H25 F2 N O9
• Name: 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid
• ChEMBL: CHEMBL4246000
• PDB chain: 6e4w Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e4w 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: 3.35 Å
• Binding residue (original residue number in PDB): R83 S108 V113
• Binding residue (residue number reindexed from 1): R5 S30 V35
• Annotation score: 1

External links

• PDB: RCSB:6e4w, PDBe:6e4w, PDBj:6e4w
• PDBsum: 6e4w
• PubMed: 30036059
• UniProt: P80386|AAKB1_RAT 5'-AMP-activated protein kinase subunit beta-1 (Gene Name=Prkab1)