Structure of PDB 6gev Chain A Binding Site BS02

Receptor Information
>6gev 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]
YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDL
VSDLLEFCFYTFRESKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK
Ligand information
Ligand IDEWN
InChIInChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyCERMKIOTMWNAGM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
CACTVS 3.385CC(C)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6CC(C)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
OpenEye OEToolkits 2.0.6CC(C)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
FormulaC21 H21 F N2 O4
Name6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
ChEMBLCHEMBL4468672
DrugBank
ZINC
PDB chain6gev Chain A Residue 1104 [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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PDB6gev Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		N770 Q776 M807 L810 S811 L814 F829 M845 F941 C942 T945
Binding residue
(residue number reindexed from 1)		N36 Q42 M73 L76 S77 L80 F95 M111 F207 C208 T211
Annotation score1
Binding affinityMOAD: Ki=1.9nM
PDBbind-CN: -logKd/Ki=8.70,Ki=2.00nM
BindingDB: IC50=63nM,Ki=2.0nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6gev, PDBe:6gev, PDBj:6gev
PDBsum6gev
PubMed30596500
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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