Structure of PDB 5l7g Chain A Binding Site BS02

Receptor Information
>5l7g Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKV
LPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFN
EEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGL
KSQAAFEEMRTNYIKELRKMVTKSPNSGQSWQRFYQLTKLLDSMHDLVSD
LLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK
Ligand information
Ligand ID6QE
InChIInChI=1S/C22H22F2N2O4S/c1-14-20(19(30-26-14)13-29-18-5-3-4-17(23)21(18)24)16-8-6-15(7-9-16)12-25-31(27,28)22(2)10-11-22/h3-9,25H,10-13H2,1-2H3
InChIKeyNZZCTDUINJLZLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(=O)(=O)C4(CC4)C
CACTVS 3.385Cc1noc(COc2cccc(F)c2F)c1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3
FormulaC22 H22 F2 N2 O4 S
Name~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000584905101
PDB chain5l7g Chain A Residue 1102 [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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PDB5l7g Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L769 N770 L772 A773 Q776 W806 M807 L810 S811 L814 F829 M845 C849 M852 L938 F941 C942
Binding residue
(residue number reindexed from 1)		L33 N34 L36 A37 Q40 W70 M71 L74 S75 L78 F93 M109 C113 M116 L201 F204 C205
Annotation score1
Binding affinityMOAD: Ki=16nM
PDBbind-CN: -logKd/Ki=7.80,Ki=16nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5l7g, PDBe:5l7g, PDBj:5l7g
PDBsum5l7g
PubMed27897427
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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