Structure of PDB 5l7h Chain A Binding Site BS02

Receptor Information
>5l7h Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTKSPNSGQSWQRFYQLTKLLDSMHDLV
SDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK
Ligand information
Ligand ID6QG
InChIInChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3
InChIKeyXUNBRRXZHVGCEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4
CACTVS 3.385Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
FormulaC21 H22 N2 O4 S
Name3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione
ChEMBL
DrugBank
ZINCZINC000584905243
PDB chain5l7h Chain A Residue 1101 [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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PDB5l7h Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L769 N770 L772 A773 Q776 W806 M807 L810 S811 L814 M845 F941 C942
Binding residue
(residue number reindexed from 1)		L35 N36 L38 A39 Q42 W72 M73 L76 S77 L80 M111 F206 C207
Annotation score1
Binding affinityMOAD: Ki=50nM
PDBbind-CN: -logKd/Ki=7.30,Ki=50nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l7h, PDBe:5l7h, PDBj:5l7h
PDBsum5l7h
PubMed27897427
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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