Structure of PDB 2ab2 Chain A Binding Site BS01

Receptor Information

>2ab2 Chain A (length=259) Species: 9606 (Homo sapiens)

LVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRL
AGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHT
NSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIM
KVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCNNSGQSWQRFYQ
LTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVES
GNAKPLYFH

Ligand information

• Ligand ID: SNL
• InChI: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
• InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
• SMILES:
  CACTVS 3.341: CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13
  CACTVS 3.341: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13
  ACDLabs 10.04: O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
  OpenEye OEToolkits 1.5.0: CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
  OpenEye OEToolkits 1.5.0: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
• Formula: C24 H32 O4 S
• Name: SPIRONOLACTONE;
  17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
  GAMMA-LACTONE ACETATE
• ChEMBL: CHEMBL1393
• DrugBank: DB00421
• ZINC: ZINC000003861599
• PDB chain: 2ab2 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ab2 A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): L766 L769 N770 A773 Q776 M807 L810 F829 M845 M852 C942 T945 F956
• Binding residue (residue number reindexed from 1): L44 L47 N48 A51 Q54 M85 L88 F107 M123 M130 C219 T222 F233
• Annotation score: 1
• Binding affinity: BindingDB: IC50=11nM,Ki=2.323nM

External links

• PDB: RCSB:2ab2, PDBe:2ab2, PDBj:2ab2
• PDBsum: 2ab2
• PubMed: 15967794
• UniProt: P08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)