Structure of PDB 2ab2 Chain B Binding Site BS01

Receptor Information
>2ab2 Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRL
AGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHT
NSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIM
KVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTCPNNSGQSWQRFYQ
LTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVES
GNAKPLYFH
Ligand information
Ligand IDSNL
InChIInChI=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
InChIKeyLXMSZDCAJNLERA-ZHYRCANASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13
CACTVS 3.341CC(=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 10.04O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
OpenEye OEToolkits 1.5.0CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
OpenEye OEToolkits 1.5.0CC(=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
FormulaC24 H32 O4 S
NameSPIRONOLACTONE;
17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
GAMMA-LACTONE ACETATE
ChEMBLCHEMBL1393
DrugBankDB00421
ZINCZINC000003861599
PDB chain2ab2 Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ab2 A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L766 L769 N770 A773 Q776 M807 L810 F829 M845 M852 F941 C942 T945 F956
Binding residue
(residue number reindexed from 1)		L44 L47 N48 A51 Q54 M85 L88 F107 M123 M130 F218 C219 T222 F233
Annotation score1
Binding affinityBindingDB: IC50=11nM,Ki=2.323nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ab2, PDBe:2ab2, PDBj:2ab2
PDBsum2ab2
PubMed15967794
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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