Structure of PDB 3k22 Chain B Binding Site BS04

Receptor Information

>3k22 Chain B (length=250) Species: 9606 (Homo sapiens)

TLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIA
AVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSANLLCFA
PDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSS
VPKDGLKSQELFDEIRMTYIKELGKAIVKRENSQNWQRFYQLTKLLDSMH
EVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ

Ligand information

• Ligand ID: JZR
• InChI: InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: JVAZJLFFSJARQM-RMPHRYRLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  OpenEye OEToolkits 1.7.0: CCCCCCOC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.352: CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  CACTVS 3.352: CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• Formula: C12 H24 O6
• Name: hexyl beta-D-glucopyranoside;
  hexyl beta-D-glucoside;
  hexyl D-glucoside;
  hexyl glucoside
• ZINC: ZINC000004521560
• PDB chain: 3k22 Chain B Residue 778

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k22 Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): E688 M691 K695
• Binding residue (residue number reindexed from 1): E164 M167 K171
• Annotation score: 1

External links

• PDB: RCSB:3k22, PDBe:3k22, PDBj:3k22
• PDBsum: 3k22
• PubMed: 19822747
• UniProt: P04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)