Structure of PDB 6gg8 Chain A Binding Site BS02

Receptor Information

>6gg8 Chain A (length=242) Species: 9606 (Homo sapiens)

SPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKV
LPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLVFN
EEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGL
KSQAAFEEMRTNYIKELRKMVTKSSWQRFYQLTKLLDSMHDLVSDLLEFC
FYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK

Ligand information

• Ligand ID: EY8
• InChI: InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1
• InChIKey: FDWPXNLUFQNWMH-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)N)F)NC(=O)CO2
  CACTVS 3.385: N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
  CACTVS 3.385: N[S](=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1C(=O)N3c4ccc(cc4OC[C@@H]3CS(=O)(=O)N)F)NC(=O)CO2
• Formula: C18 H16 F N3 O6 S
• Name: [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
• ChEMBL: CHEMBL4532472
• PDB chain: 6gg8 Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gg8 Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): N770 A773 Q776 M807 S810 S811 L814 F829 M845 L938 F941 C942 T945
• Binding residue (residue number reindexed from 1): N34 A37 Q40 M71 S74 S75 L78 F93 M109 L196 F199 C200 T203
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.79nM
  PDBbind-CN: -logKd/Ki=9.10,Ki=0.79nM
  BindingDB: IC50=25nM,Ki=0.794328nM,EC50=0.050119nM

External links

• PDB: RCSB:6gg8, PDBe:6gg8, PDBj:6gg8
• PDBsum: 6gg8
• PubMed: 30596500
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)