Structure of PDB 6ggg Chain A Binding Site BS02

Receptor Information

>6ggg Chain A (length=233) Species: 9606 (Homo sapiens)

IVYAGYDKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQIT
LIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQ
GMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYI
KELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESH
ALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR

Ligand information

• Ligand ID: EYN
• InChI: InChI=1S/C24H26FN3O5/c1-13(2)6-15-8-19-21(10-17(15)25)32-11-16(9-22(29)26-3)28(19)24(31)14-4-5-20-18(7-14)27-23(30)12-33-20/h4-5,7-8,10,13,16H,6,9,11-12H2,1-3H3,(H,26,29)(H,27,30)/t16-/m0/s1
• InChIKey: OUCNRPREOGLYEL-INIZCTEOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)Cc1cc2c(cc1F)OCC(N2C(=O)c3ccc4c(c3)NC(=O)CO4)CC(=O)NC
  CACTVS 3.385: CNC(=O)C[C@H]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
  OpenEye OEToolkits 2.0.6: CC(C)Cc1cc2c(cc1F)OC[C@@H](N2C(=O)c3ccc4c(c3)NC(=O)CO4)CC(=O)NC
  CACTVS 3.385: CNC(=O)C[CH]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
• Formula: C24 H26 F N3 O5
• Name: 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
• ChEMBL: CHEMBL4555842
• PDB chain: 6ggg Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ggg Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
• Resolution: 1.71 Å
• Binding residue (original residue number in PDB): L766 N770 L772 A773 Q776 M807 S811 L814 F829 L848 M852 L938 F941 C942 T945
• Binding residue (residue number reindexed from 1): L16 N20 L22 A23 Q26 M57 S61 L64 F79 L98 M102 L188 F191 C192 T195
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.63nM
  PDBbind-CN: -logKd/Ki=9.20,Ki=0.63nM
  BindingDB: IC50=20nM,Ki=0.630957nM

External links

• PDB: RCSB:6ggg, PDBe:6ggg, PDBj:6ggg
• PDBsum: 6ggg
• PubMed: 30596500
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)