Structure of PDB 5mwp Chain A Binding Site BS02

Receptor Information
>5mwp Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLSSFALSWRSYKHTNSQFLYFAPDLV
FNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKD
GLKSQAAFEEMRTNYIKELRKMVTKSWQRFYQLTKLLDSMHDLVSDLLEF
CFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHRK
Ligand information
Ligand IDECV
InChIInChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKeyMBKYLPOPYYLTNW-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 2.0.6CNC(=O)C[C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
OpenEye OEToolkits 2.0.6CNC(=O)CC1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F
CACTVS 3.385CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
FormulaC20 H18 F N3 O5
Name2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
ChEMBLCHEMBL3916929
DrugBankDB15418
ZINC
PDB chain5mwp 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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PDB5mwp Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		N770 L772 A773 Q776 M807 S810 S811 L814 F829 M845 M852 L938 F941 C942 T945
Binding residue
(residue number reindexed from 1)		N36 L38 A39 Q42 M73 S76 S77 L80 F95 M111 M118 L197 F200 C201 T204
Annotation score1
Binding affinityMOAD: Ki=31.6nM
PDBbind-CN: -logKd/Ki=7.50,Ki=31.6nM
BindingDB: IC50=<10000nM,Ki=40nM,EC50=13nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mwp, PDBe:5mwp, PDBj:5mwp
PDBsum5mwp
PubMed29474466
UniProtP08235|MCR_HUMAN Mineralocorticoid receptor (Gene Name=NR3C2)

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